3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine

C25H34N18 — CID 130243691

IUPAC3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cn(CN(CCc2cc(Nc3nc(N(C)C)n[nH]3)c[nH]2)c2n[nH]c(Nc3cc[nH]c3C)n2)cc1Nc1n[nH]c(N)n1
InChIInChI=1S/C25H34N18/c1-14-11-42(12-19(14)31-22-32-20(26)35-36-22)13-43(25-34-23(38-40-25)30-18-5-7-27-15(18)2)8-6-16-9-17(10-28-16)29-21-33-24(39-37-21)41(3)4/h5,7,9-12,27-28H,6,8,13H2,1-4H3,(H2,29,33,37,39)(H2,30,34,38,40)(H4,26,31,32,35,36)
InChIKeyDNPNGUOHINIELD-UHFFFAOYSA-N
MW586.67 g/mol
LogP2.70
Rot. Bonds13

About 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine

3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 130243691) has the molecular formula C25H34N18 and a molecular weight of 586.67 g/mol. Its IUPAC name is 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID130243691
Molecular FormulaC25H34N18
Molecular Weight586.67 g/mol
Exact Mass586.32
IUPAC Name3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cn(CN(CCc2cc(Nc3nc(N(C)C)n[nH]3)c[nH]2)c2n[nH]c(Nc3cc[nH]c3C)n2)cc1Nc1n[nH]c(N)n1
InChIInChI=1S/C25H34N18/c1-14-11-42(12-19(14)31-22-32-20(26)35-36-22)13-43(25-34-23(38-40-25)30-18-5-7-27-15(18)2)8-6-16-9-17(10-28-16)29-21-33-24(39-37-21)41(3)4/h5,7,9-12,27-28H,6,8,13H2,1-4H3,(H2,29,33,37,39)(H2,30,34,38,40)(H4,26,31,32,35,36)
InChIKeyDNPNGUOHINIELD-UHFFFAOYSA-N
XLogP2.70
TPSA229.81 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 52.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-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

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine (CID 130243691) is 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine is Cc1cn(CN(CCc2cc(Nc3nc(N(C)C)n[nH]3)c[nH]2)c2n[nH]c(Nc3cc[nH]c3C)n2)cc1Nc1n[nH]c(N)n1.
What is the InChIKey of 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DNPNGUOHINIELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N18/c1-14-11-42(12-19(14)31-22-32-20(26)35-36-22)13-43(25-34-23(38-40-25)30-18-5-7-27-15(18)2)8-6-16-9-17(10-28-16)29-21-33-24(39-37-21)41(3)4/h5,7,9-12,27-28H,6,8,13H2,1-4H3,(H2,29,33,37,39)(H2,30,34,38,40)(H4,26,31,32,35,36).
What are the key properties of 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 586.67 g/mol, XLogP of 2.70, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-[[2-[4-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]-1H-pyrrol-2-yl]ethyl-[5-[(2-methyl-1H-pyrrol-3-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]-4-methylpyrrol-3-yl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 130243691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).