1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C17H13ClF3N5O — CID 1298288

IUPAC1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C17H13ClF3N5O/c18-14-7-2-1-4-11(14)9-26-10-22-15(25-26)24-16(27)23-13-6-3-5-12(8-13)17(19,20)21/h1-8,10H,9H2,(H2,23,24,25,27)
InChIKeyCTLDAHVSKFOLPV-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.64
Rot. Bonds4

About 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 1298288) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID1298288
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C17H13ClF3N5O/c18-14-7-2-1-4-11(14)9-26-10-22-15(25-26)24-16(27)23-13-6-3-5-12(8-13)17(19,20)21/h1-8,10H,9H2,(H2,23,24,25,27)
InChIKeyCTLDAHVSKFOLPV-UHFFFAOYSA-N
XLogP4.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-[(2-chlorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
CID 8071206
3-Amino-5-[(4-Chloro-3-Methylphenyl)amino]-N-(Propan-2-Yl)-1h-1,2,4-Triazole-1-Carboxamide
CID 118988349
N~3~-(2-chloro-6-fluorobenzyl)-1-phenyl-1H-1,2,4-triazole-3,5-diamine
CID 828739
N-(5-((2-chlorobenzyl)amino)-1-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 8072504
N-{4-[(2-chloro-6-fluorobenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 972749
3-Amino-5-[(4-Chlorophenyl)amino]-N-[(1s)-1-Phenylethyl]-1h-1,2,4-Triazole-1-Carboxamide
CID 118988350
1-[1-(2-chloro-4-fluorobenzyl)-1H-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2210534
N-[1-(2-Chlorobenzyl)-1H-1,2,4-triazol-3-YL]-N'-(3-fluorophenyl)urea
CID 2955803
7-(4-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135616490
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-{[3-(1H-tetrazol-1-yl)phenyl]methyl}urea
CID 11153699
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 11315378
N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine
CID 11360724

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 1298288) is 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncn(Cc2ccccc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CTLDAHVSKFOLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c18-14-7-2-1-4-11(14)9-26-10-22-15(25-26)24-16(27)23-13-6-3-5-12(8-13)17(19,20)21/h1-8,10H,9H2,(H2,23,24,25,27).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 395.77 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 1298288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).