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

C16H13ClFN5O — CID 39853385

IUPAC1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C16H13ClFN5O/c17-12-4-1-3-11(7-12)9-23-10-19-15(22-23)21-16(24)20-14-6-2-5-13(18)8-14/h1-8,10H,9H2,(H2,20,21,22,24)
InChIKeyFCHATEDFCFXTMF-UHFFFAOYSA-N
MW345.77 g/mol
LogP3.76
Rot. Bonds4

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

1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea (PubChem CID 39853385) has the molecular formula C16H13ClFN5O and a molecular weight of 345.77 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea
PubChem CID39853385
Molecular FormulaC16H13ClFN5O
Molecular Weight345.77 g/mol
Exact Mass345.08
IUPAC Name1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C16H13ClFN5O/c17-12-4-1-3-11(7-12)9-23-10-19-15(22-23)21-16(24)20-14-6-2-5-13(18)8-14/h1-8,10H,9H2,(H2,20,21,22,24)
InChIKeyFCHATEDFCFXTMF-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-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481392
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474947
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267746
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-4-carboxamide
CID 19281135
2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482583
4-chloro-1-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-5-carboxamide
CID 19477348
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17282112
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19268818
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270928
4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475153
1-(3-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]urea
CID 51103649
3-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19553985

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea (CID 39853385) is 1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1ncn(Cc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea?
The InChIKey is FCHATEDFCFXTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O/c17-12-4-1-3-11(7-12)9-23-10-19-15(22-23)21-16(24)20-14-6-2-5-13(18)8-14/h1-8,10H,9H2,(H2,20,21,22,24).
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea?
1-[1-[(3-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-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 39853385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).