1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C28H25F3N6O2S — CID 145106015

IUPAC1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESC=C/C=C(C(=C/C)\CC)/c1ncsc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H25F3N6O2S/c1-4-7-23(18(5-2)6-3)24-26(40-17-33-24)35-27(38)34-20-10-8-19(9-11-20)25-32-16-37(36-25)21-12-14-22(15-13-21)39-28(29,30)31/h4-5,7-17H,1,6H2,2-3H3,(H2,34,35,38)/b18-5-,23-7+
InChIKeyHRNPMJTTXNBUFV-BEFHEPRWSA-N
MW566.61 g/mol
LogP7.86
Rot. Bonds9

About 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 145106015) has the molecular formula C28H25F3N6O2S and a molecular weight of 566.61 g/mol. Its IUPAC name is 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID145106015
Molecular FormulaC28H25F3N6O2S
Molecular Weight566.61 g/mol
Exact Mass566.17
IUPAC Name1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESC=C/C=C(C(=C/C)\CC)/c1ncsc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H25F3N6O2S/c1-4-7-23(18(5-2)6-3)24-26(40-17-33-24)35-27(38)34-20-10-8-19(9-11-20)25-32-16-37(36-25)21-12-14-22(15-13-21)39-28(29,30)31/h4-5,7-17H,1,6H2,2-3H3,(H2,34,35,38)/b18-5-,23-7+
InChIKeyHRNPMJTTXNBUFV-BEFHEPRWSA-N
XLogP7.86
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 145106015) is 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is C=C/C=C(C(=C/C)\CC)/c1ncsc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is HRNPMJTTXNBUFV-BEFHEPRWSA-N. The full InChI is InChI=1S/C28H25F3N6O2S/c1-4-7-23(18(5-2)6-3)24-26(40-17-33-24)35-27(38)34-20-10-8-19(9-11-20)25-32-16-37(36-25)21-12-14-22(15-13-21)39-28(29,30)31/h4-5,7-17H,1,6H2,2-3H3,(H2,34,35,38)/b18-5-,23-7+.
What are the key properties of 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 566.61 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-1,3-thiazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 145106015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).