4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine

C20H18N6S2 — CID 55544559

About 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine

4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine (PubChem CID 55544559) has the molecular formula C20H18N6S2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
• PubChem CID: 55544559
• Molecular Formula: C20H18N6S2
• Molecular Weight: 406.54 g/mol
• Exact Mass: 406.10
• IUPAC Name: 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
• SMILES: c1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3C3CC3)cs2)cc1
• InChI: InChI=1S/C20H18N6S2/c1-2-6-15(7-3-1)22-19-23-16(12-27-19)13-28-20-25-24-18(26(20)17-8-9-17)14-5-4-10-21-11-14/h1-7,10-12,17H,8-9,13H2,(H,22,23)
• InChIKey: JFUWWNAFTFFRCW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?

The IUPAC name of 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine (CID 55544559) is 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine is c1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3C3CC3)cs2)cc1.

What is the InChIKey of 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?

The InChIKey is JFUWWNAFTFFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6S2/c1-2-6-15(7-3-1)22-19-23-16(12-27-19)13-28-20-25-24-18(26(20)17-8-9-17)14-5-4-10-21-11-14/h1-7,10-12,17H,8-9,13H2,(H,22,23).

What are the key properties of 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?

4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine has a molecular weight of 406.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 55544559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).