2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C20H17Cl2N5O2S2 — CID 5040069

About 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 5040069) has the molecular formula C20H17Cl2N5O2S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 5040069
• Molecular Formula: C20H17Cl2N5O2S2
• Molecular Weight: 494.43 g/mol
• Exact Mass: 493.02
• IUPAC Name: 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• SMILES: CC(C)NC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C20H17Cl2N5O2S2/c1-11(2)23-19(28)14-9-30-17(24-14)10-31-20-26-25-18(16-4-3-7-29-16)27(20)15-6-5-12(21)8-13(15)22/h3-9,11H,10H2,1-2H3,(H,23,28)
• InChIKey: MVRURPMDJRXGIO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.43
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 5040069) is 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)NC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2Cl)n1.

What is the InChIKey of 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The InChIKey is MVRURPMDJRXGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2S2/c1-11(2)23-19(28)14-9-30-17(24-14)10-31-20-26-25-18(16-4-3-7-29-16)27(20)15-6-5-12(21)8-13(15)22/h3-9,11H,10H2,1-2H3,(H,23,28).

What are the key properties of 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 494.43 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5040069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).