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

About 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[4-methyl-3-(3-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-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea (PubChem CID 123838948) 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-(3-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-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea
PubChem CID	123838948
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-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea
SMILES	Cc1cccc(-n2c(C)csc2=NC(=O)NC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
InChI	InChI=1S/C32H28F3N7O2S/c1-19(2)28-20(3)6-5-7-27(28)42-21(4)17-45-31(42)39-30(43)38-26(16-36)22-8-10-23(11-9-22)29-37-18-41(40-29)24-12-14-25(15-13-24)44-32(33,34)35/h5-15,17-19,26H,1-4H3,(H,38,43)
InChIKey	PJNJAPOMADFCLO-UHFFFAOYSA-N
XLogP	7.30
TPSA	110.12 Å²
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'}

Related Compounds

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-(3-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-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea (CID 123838948) is 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[4-methyl-3-(3-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-(3-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-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea is Cc1cccc(-n2c(C)csc2=NC(=O)NC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C.

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

The InChIKey is PJNJAPOMADFCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O2S/c1-19(2)28-20(3)6-5-7-27(28)42-21(4)17-45-31(42)39-30(43)38-26(16-36)22-8-10-23(11-9-22)29-37-18-41(40-29)24-12-14-25(15-13-24)44-32(33,34)35/h5-15,17-19,26H,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-(3-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-(3-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-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 123838948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).