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

C17H24N12 — CID 130261636

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

3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 130261636) has the molecular formula C17H24N12 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
• PubChem CID: 130261636
• Molecular Formula: C17H24N12
• Molecular Weight: 396.46 g/mol
• Exact Mass: 396.22
• IUPAC Name: 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
• SMILES: CN(C)c1n[nH]c(NCc2ccc(CNc3n[nH]c(NCc4ccc[nH]4)n3)[nH]2)n1
• InChI: InChI=1S/C17H24N12/c1-29(2)17-24-16(27-28-17)21-10-13-6-5-12(22-13)9-20-15-23-14(25-26-15)19-8-11-4-3-7-18-11/h3-7,18,22H,8-10H2,1-2H3,(H2,21,24,27,28)(H3,19,20,23,25,26)
• InChIKey: KPVLSCONAKPBGR-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 154.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.46
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine (CID 130261636) is 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine is CN(C)c1n[nH]c(NCc2ccc(CNc3n[nH]c(NCc4ccc[nH]4)n3)[nH]2)n1.

What is the InChIKey of 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?

The InChIKey is KPVLSCONAKPBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N12/c1-29(2)17-24-16(27-28-17)21-10-13-6-5-12(22-13)9-20-15-23-14(25-26-15)19-8-11-4-3-7-18-11/h3-7,18,22H,8-10H2,1-2H3,(H2,21,24,27,28)(H3,19,20,23,25,26).

What are the key properties of 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?

3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 396.46 g/mol, XLogP of 1.48, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[[5-[[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]amino]methyl]-1H-pyrrol-2-yl]methyl]-5-N-(1H-pyrrol-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 130261636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).