3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol

C20H27N11O2 — CID 163706120

IUPAC3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol
SMILESCN(Cc1ccc(Nc2nnc(N)n2C)[nH]1)c1nnc(NCCc2cccc(O)c2O)n1C
InChIInChI=1S/C20H27N11O2/c1-29(11-13-7-8-15(23-13)24-19-27-25-17(21)30(19)2)20-28-26-18(31(20)3)22-10-9-12-5-4-6-14(32)16(12)33/h4-8,23,32-33H,9-11H2,1-3H3,(H2,21,25)(H,22,26)(H,24,27)
InChIKeyKFFSWHVMLNYMTB-UHFFFAOYSA-N
MW453.51 g/mol
LogP1.30
Rot. Bonds9

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

3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol (PubChem CID 163706120) has the molecular formula C20H27N11O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol
PubChem CID163706120
Molecular FormulaC20H27N11O2
Molecular Weight453.51 g/mol
Exact Mass453.23
IUPAC Name3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol
SMILESCN(Cc1ccc(Nc2nnc(N)n2C)[nH]1)c1nnc(NCCc2cccc(O)c2O)n1C
InChIInChI=1S/C20H27N11O2/c1-29(11-13-7-8-15(23-13)24-19-27-25-17(21)30(19)2)20-28-26-18(31(20)3)22-10-9-12-5-4-6-14(32)16(12)33/h4-8,23,32-33H,9-11H2,1-3H3,(H2,21,25)(H,22,26)(H,24,27)
InChIKeyKFFSWHVMLNYMTB-UHFFFAOYSA-N
XLogP1.30
TPSA170.99 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500453.51
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol?
The IUPAC name of 3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol (CID 163706120) is 3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol?
The canonical SMILES for 3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol is CN(Cc1ccc(Nc2nnc(N)n2C)[nH]1)c1nnc(NCCc2cccc(O)c2O)n1C.
What is the InChIKey of 3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol?
The InChIKey is KFFSWHVMLNYMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N11O2/c1-29(11-13-7-8-15(23-13)24-19-27-25-17(21)30(19)2)20-28-26-18(31(20)3)22-10-9-12-5-4-6-14(32)16(12)33/h4-8,23,32-33H,9-11H2,1-3H3,(H2,21,25)(H,22,26)(H,24,27).
What are the key properties of 3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol?
3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol has a molecular weight of 453.51 g/mol, XLogP of 1.30, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[[5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]-1H-pyrrol-2-yl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 163706120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).