3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

C25H30N10O4 — CID 138455920

IUPAC3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(CCc1ccc(CN(C)c2nc(N(C)Cc3cccc4c3OCO4)n[nH]2)c2c1OCO2)c1n[nH]c(N)n1
InChIInChI=1S/C25H30N10O4/c1-33(23-27-22(26)29-30-23)10-9-15-7-8-17(21-20(15)38-14-39-21)12-35(3)25-28-24(31-32-25)34(2)11-16-5-4-6-18-19(16)37-13-36-18/h4-8H,9-14H2,1-3H3,(H,28,31,32)(H3,26,27,29,30)
InChIKeyRPGDDSNCDDEIFB-UHFFFAOYSA-N
MW534.58 g/mol
LogP1.91
Rot. Bonds10

About 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 138455920) has the molecular formula C25H30N10O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID138455920
Molecular FormulaC25H30N10O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC Name3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(CCc1ccc(CN(C)c2nc(N(C)Cc3cccc4c3OCO4)n[nH]2)c2c1OCO2)c1n[nH]c(N)n1
InChIInChI=1S/C25H30N10O4/c1-33(23-27-22(26)29-30-23)10-9-15-7-8-17(21-20(15)38-14-39-21)12-35(3)25-28-24(31-32-25)34(2)11-16-5-4-6-18-19(16)37-13-36-18/h4-8H,9-14H2,1-3H3,(H,28,31,32)(H3,26,27,29,30)
InChIKeyRPGDDSNCDDEIFB-UHFFFAOYSA-N
XLogP1.91
TPSA155.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66277560
3-N-(1,3-benzodioxol-4-yl)-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-4-yl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-4-methyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-4-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-4-yl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-4-yl)-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine
CID 159857540
3-amino-N-(1,3-benzodioxol-4-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 55115245
N-(1,3-benzodioxol-4-ylmethyl)-N-methylsulfamoyl fluoride
CID 154879529
3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 164978288
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419
3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)amino]ethyl]benzene-1,2-diol;3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]ethyl]benzene-1,2-diol;3-[[(5-amino-4-methyl-1,2,4-triazol-3-yl)-methylamino]methyl]benzene-1,2-diol;3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]ethyl]benzene-1,2-diol;3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)-methylamino]ethyl]benzene-1,2-diol;3-[[[5-(dimethylamino)-4-methyl-1,2,4-triazol-3-yl]amino]methyl]benzene-1,2-diol;3-[2-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]ethyl]benzene-1,2-diol;3-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]benzene-1,2-diol;3-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-methylamino]methyl]benzene-1,2-diol;3-[2-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]ethyl]benzene-1,2-diol;3-[2-[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]ethyl]benzene-1,2-diol
CID 159540442
4-(bromomethyl)-1,3-benzodioxole
CID 22505967
1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine
CID 50975342
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
2,3-dihydro-1,4-benzodioxin-5-ylmethanamine;hydrochloride
CID 2795039
4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 106194167

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 138455920) is 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CN(CCc1ccc(CN(C)c2nc(N(C)Cc3cccc4c3OCO4)n[nH]2)c2c1OCO2)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is RPGDDSNCDDEIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O4/c1-33(23-27-22(26)29-30-23)10-9-15-7-8-17(21-20(15)38-14-39-21)12-35(3)25-28-24(31-32-25)34(2)11-16-5-4-6-18-19(16)37-13-36-18/h4-8H,9-14H2,1-3H3,(H,28,31,32)(H3,26,27,29,30).
What are the key properties of 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 534.58 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[7-[[[3-[1,3-benzodioxol-4-ylmethyl(methyl)amino]-1H-1,2,4-triazol-5-yl]-methylamino]methyl]-1,3-benzodioxol-4-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 138455920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).