1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea

C31H25F4N7O2S — CID 123420885

About 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea

1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea (PubChem CID 123420885) has the molecular formula C31H25F4N7O2S and a molecular weight of 635.65 g/mol. Its IUPAC name is 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea
• PubChem CID: 123420885
• Molecular Formula: C31H25F4N7O2S
• Molecular Weight: 635.65 g/mol
• Exact Mass: 635.17
• IUPAC Name: 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea
• SMILES: Cc1csc(=NC(=O)NC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1ccc(F)cc1C(C)C
• InChI: InChI=1S/C31H25F4N7O2S/c1-18(2)25-14-22(32)8-13-27(25)42-19(3)16-45-30(42)39-29(43)38-26(15-36)20-4-6-21(7-5-20)28-37-17-41(40-28)23-9-11-24(12-10-23)44-31(33,34)35/h4-14,16-18,26H,1-3H3,(H,38,43)
• InChIKey: KFHABFFMPLXHOM-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 110.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.65
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea?

The IUPAC name of 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea (CID 123420885) is 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea.

What is the SMILES notation for 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea?

The canonical SMILES for 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea is Cc1csc(=NC(=O)NC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1ccc(F)cc1C(C)C.

What is the InChIKey of 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea?

The InChIKey is KFHABFFMPLXHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4N7O2S/c1-18(2)25-14-22(32)8-13-27(25)42-19(3)16-45-30(42)39-29(43)38-26(15-36)20-4-6-21(7-5-20)28-37-17-41(40-28)23-9-11-24(12-10-23)44-31(33,34)35/h4-14,16-18,26H,1-3H3,(H,38,43).

What are the key properties of 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea?

1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea has a molecular weight of 635.65 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 123420885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).