4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol — IUPAC name, SMILES, InChIKey & properties

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License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol

4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol (PubChem CID 158324241) has the molecular formula C84H112N40O16 and a molecular weight of 1938.08 g/mol. Its IUPAC name is 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name	4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol
PubChem CID	158324241
Molecular Formula	C84H112N40O16
Molecular Weight	1938.08 g/mol
Exact Mass	1936.92
IUPAC Name	4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol
SMILES	CN(C)c1n[nH]c(N(C)Cc2ccc(O)c(O)c2)n1.CN(C)c1n[nH]c(NCc2ccc(O)c(O)c2)n1.CN(Cc1ccc(O)c(O)c1)c1n[nH]c(N)n1.CN(Cc1ccc(O)c(O)c1)c1nnc(N)n1C.CNc1n[nH]c(NCc2ccc(O)c(O)c2)n1.CNc1nc(N(C)Cc2ccc(O)c(O)c2)n[nH]1.Cn1c(N)nnc1NCc1ccc(O)c(O)c1.Nc1nc(NCc2ccc(O)c(O)c2)n[nH]1
InChI	InChI=1S/C12H17N5O2.3C11H15N5O2.3C10H13N5O2.C9H11N5O2/c1-16(2)11-13-12(15-14-11)17(3)7-8-4-5-9(18)10(19)6-8;1-15(11-14-13-10(12)16(11)2)6-7-3-4-8(17)9(18)5-7;1-16(2)11-13-10(14-15-11)12-6-7-3-4-8(17)9(18)5-7;1-12-10-13-11(15-14-10)16(2)6-7-3-4-8(17)9(18)5-7;1-15(10-12-9(11)13-14-10)5-6-2-3-7(16)8(17)4-6;1-15-9(11)13-14-10(15)12-5-6-2-3-7(16)8(17)4-6;1-11-9-13-10(15-14-9)12-5-6-2-3-7(16)8(17)4-6;10-8-12-9(14-13-8)11-4-5-1-2-6(15)7(16)3-5/h4-6,18-19H,7H2,1-3H3,(H,13,14,15);3-5,17-18H,6H2,1-2H3,(H2,12,13);2*3-5,17-18H,6H2,1-2H3,(H2,12,13,14,15);2-4,16-17H,5H2,1H3,(H3,11,12,13,14);2-4,16-17H,5H2,1H3,(H2,11,13)(H,12,14);2-4,16-17H,5H2,1H3,(H3,11,12,13,14,15);1-3,15-16H,4H2,(H4,10,11,12,13,14)
InChIKey	GPFIVROMCPNKBW-UHFFFAOYSA-N
XLogP	5.29
TPSA	830.22 Å²
H-Bond Donors	32
H-Bond Acceptors	50
Rotatable Bonds	28
Heavy Atoms	140
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1938.08
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol?

The IUPAC name of 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol (CID 158324241) is 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol.

What is the SMILES notation for 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol?

The canonical SMILES for 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol is CN(C)c1n[nH]c(N(C)Cc2ccc(O)c(O)c2)n1.CN(C)c1n[nH]c(NCc2ccc(O)c(O)c2)n1.CN(Cc1ccc(O)c(O)c1)c1n[nH]c(N)n1.CN(Cc1ccc(O)c(O)c1)c1nnc(N)n1C.CNc1n[nH]c(NCc2ccc(O)c(O)c2)n1.CNc1nc(N(C)Cc2ccc(O)c(O)c2)n[nH]1.Cn1c(N)nnc1NCc1ccc(O)c(O)c1.Nc1nc(NCc2ccc(O)c(O)c2)n[nH]1.

What is the InChIKey of 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol?

The InChIKey is GPFIVROMCPNKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2.3C11H15N5O2.3C10H13N5O2.C9H11N5O2/c1-16(2)11-13-12(15-14-11)17(3)7-8-4-5-9(18)10(19)6-8;1-15(11-14-13-10(12)16(11)2)6-7-3-4-8(17)9(18)5-7;1-16(2)11-13-10(14-15-11)12-6-7-3-4-8(17)9(18)5-7;1-12-10-13-11(15-14-10)16(2)6-7-3-4-8(17)9(18)5-7;1-15(10-12-9(11)13-14-10)5-6-2-3-7(16)8(17)4-6;1-15-9(11)13-14-10(15)12-5-6-2-3-7(16)8(17)4-6;1-11-9-13-10(15-14-9)12-5-6-2-3-7(16)8(17)4-6;10-8-12-9(14-13-8)11-4-5-1-2-6(15)7(16)3-5/h4-6,18-19H,7H2,1-3H3,(H,13,14,15);3-5,17-18H,6H2,1-2H3,(H2,12,13);2*3-5,17-18H,6H2,1-2H3,(H2,12,13,14,15);2-4,16-17H,5H2,1H3,(H3,11,12,13,14);2-4,16-17H,5H2,1H3,(H2,11,13)(H,12,14);2-4,16-17H,5H2,1H3,(H3,11,12,13,14,15);1-3,15-16H,4H2,(H4,10,11,12,13,14).

What are the key properties of 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol?

Where does this data come from?

All data for 4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]benzene-1,2-diol;4-[[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;4-[[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;4-[[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 158324241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).