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

C16H13ClFN5O — CID 2955803

IUPAC1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C16H13ClFN5O/c17-14-7-2-1-4-11(14)9-23-10-19-15(22-23)21-16(24)20-13-6-3-5-12(18)8-13/h1-8,10H,9H2,(H2,20,21,22,24)
InChIKeyVZZNZUVWSAYBMX-UHFFFAOYSA-N
MW345.77 g/mol
LogP3.76
Rot. Bonds4

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

1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea (PubChem CID 2955803) has the molecular formula C16H13ClFN5O and a molecular weight of 345.77 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea
PubChem CID2955803
Molecular FormulaC16H13ClFN5O
Molecular Weight345.77 g/mol
Exact Mass345.08
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C16H13ClFN5O/c17-14-7-2-1-4-11(14)9-23-10-19-15(22-23)21-16(24)20-13-6-3-5-12(18)8-13/h1-8,10H,9H2,(H2,20,21,22,24)
InChIKeyVZZNZUVWSAYBMX-UHFFFAOYSA-N
XLogP3.76
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N~5~-(2-chlorobenzyl)-1-phenyl-1H-1,2,4-triazole-3,5-diamine
CID 8071206
1-(3-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17278360
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
1-(3-Chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17278361
7-(2-Chloro-6-fluoro-phenyl)-5-(2-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2952254
7-(2-Chloro-6-fluorophenyl)-5-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3399255
7-(2-Chloro-6-fluoro-phenyl)-5-(2,4-difluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136000212
US11718612, Example 12
CID 156138003
US11718612, Example 88
CID 156138011
US11718612, Example 27
CID 156146658
7-(2-Chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2920259

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea (CID 2955803) is 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1ncn(Cc2ccccc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea?
The InChIKey is VZZNZUVWSAYBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O/c17-14-7-2-1-4-11(14)9-23-10-19-15(22-23)21-16(24)20-13-6-3-5-12(18)8-13/h1-8,10H,9H2,(H2,20,21,22,24).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea?
1-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea has a molecular weight of 345.77 g/mol, XLogP of 3.76, 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-fluorophenyl)urea is sourced from PubChem (CID 2955803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).