1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea

C32H28F3N7O2S — CID 123416740

About 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea

1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea (PubChem CID 123416740) has the molecular formula C32H28F3N7O2S and a molecular weight of 631.68 g/mol. Its IUPAC name is 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea
• PubChem CID: 123416740
• Molecular Formula: C32H28F3N7O2S
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.20
• IUPAC Name: 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea
• SMILES: Cc1ccc(C(C)C)c(-n2c(C)csc2=NC(=O)NC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C32H28F3N7O2S/c1-19(2)26-14-5-20(3)15-28(26)42-21(4)17-45-31(42)39-30(43)38-27(16-36)22-6-8-23(9-7-22)29-37-18-41(40-29)24-10-12-25(13-11-24)44-32(33,34)35/h5-15,17-19,27H,1-4H3,(H,38,43)
• InChIKey: SXSWXYSEMOOVIC-UHFFFAOYSA-N
• XLogP: 7.30
• 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	631.68
LogP ≤ 5	7.30
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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea (CID 123416740) is 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea is Cc1ccc(C(C)C)c(-n2c(C)csc2=NC(=O)NC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea?

The InChIKey is SXSWXYSEMOOVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O2S/c1-19(2)26-14-5-20(3)15-28(26)42-21(4)17-45-31(42)39-30(43)38-27(16-36)22-6-8-23(9-7-22)29-37-18-41(40-29)24-10-12-25(13-11-24)44-32(33,34)35/h5-15,17-19,27H,1-4H3,(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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea?

1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 631.68 g/mol, XLogP of 7.30, 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-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 123416740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).