3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine

C18H24N10S2 — CID 138455773

About 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 138455773) has the molecular formula C18H24N10S2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine
• PubChem CID: 138455773
• Molecular Formula: C18H24N10S2
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.16
• IUPAC Name: 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine
• SMILES: Cc1sccc1CCNc1nc(NCc2cc(CCNc3n[nH]c(N)n3)cs2)n[nH]1
• InChI: InChI=1S/C18H24N10S2/c1-11-13(4-7-29-11)3-6-21-17-24-18(28-27-17)22-9-14-8-12(10-30-14)2-5-20-16-23-15(19)25-26-16/h4,7-8,10H,2-3,5-6,9H2,1H3,(H4,19,20,23,25,26)(H3,21,22,24,27,28)
• InChIKey: IRWZZUUYILWCMX-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 145.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine (CID 138455773) is 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine is Cc1sccc1CCNc1nc(NCc2cc(CCNc3n[nH]c(N)n3)cs2)n[nH]1.

What is the InChIKey of 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine?

The InChIKey is IRWZZUUYILWCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N10S2/c1-11-13(4-7-29-11)3-6-21-17-24-18(28-27-17)22-9-14-8-12(10-30-14)2-5-20-16-23-15(19)25-26-16/h4,7-8,10H,2-3,5-6,9H2,1H3,(H4,19,20,23,25,26)(H3,21,22,24,27,28).

What are the key properties of 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine?

3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 444.59 g/mol, XLogP of 2.86, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-[5-[[[5-[2-(2-methylthiophen-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]thiophen-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 138455773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).