1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea

About 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea

1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea (PubChem CID 123555897) has the molecular formula C34H35F3N6O2S and a molecular weight of 648.76 g/mol. Its IUPAC name is 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea.

Molecular Properties

Compound Name	1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea
PubChem CID	123555897
Molecular Formula	C34H35F3N6O2S
Molecular Weight	648.76 g/mol
Exact Mass	648.25
IUPAC Name	1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea
SMILES	CCc1ccccc1-n1c(C)csc1=NC(=O)NC(C)C(C)(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChI	InChI=1S/C34H35F3N6O2S/c1-6-25-9-7-8-10-29(25)43-22(2)20-46-32(43)40-31(44)39-23(3)33(4,5)19-24-11-13-26(14-12-24)30-38-21-42(41-30)27-15-17-28(18-16-27)45-34(35,36)37/h7-18,20-21,23H,6,19H2,1-5H3,(H,39,44)
InChIKey	QKVWOPXKXJFQGG-UHFFFAOYSA-N
XLogP	7.82
TPSA	86.33 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea?

The IUPAC name of 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea (CID 123555897) is 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea.

What is the SMILES notation for 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea?

The canonical SMILES for 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea is CCc1ccccc1-n1c(C)csc1=NC(=O)NC(C)C(C)(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is QKVWOPXKXJFQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O2S/c1-6-25-9-7-8-10-29(25)43-22(2)20-46-32(43)40-31(44)39-23(3)33(4,5)19-24-11-13-26(14-12-24)30-38-21-42(41-30)27-15-17-28(18-16-27)45-34(35,36)37/h7-18,20-21,23H,6,19H2,1-5H3,(H,39,44).

What are the key properties of 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea?

1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea has a molecular weight of 648.76 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 123555897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).