1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea

C16H14ClN5O — CID 110874891

IUPAC1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cnnn1-c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN5O/c17-12-6-8-13(9-7-12)20-16(23)18-10-15-11-19-21-22(15)14-4-2-1-3-5-14/h1-9,11H,10H2,(H2,18,20,23)
InChIKeyLXQIDYFEIJOPIN-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.24
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea

1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea (PubChem CID 110874891) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea
PubChem CID110874891
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cnnn1-c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN5O/c17-12-6-8-13(9-7-12)20-16(23)18-10-15-11-19-21-22(15)14-4-2-1-3-5-14/h1-9,11H,10H2,(H2,18,20,23)
InChIKeyLXQIDYFEIJOPIN-UHFFFAOYSA-N
XLogP3.24
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea
CID 110874889
N-[(3-phenyltriazol-4-yl)methyl]cyclohexanecarboxamide
CID 110874254
N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
CID 114687766
1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167329
1-(4-chlorophenyl)-3-(pyrazolo[1,5-a]pyridin-3-ylmethyl)urea
CID 90538547
N-[(3-phenyltriazol-4-yl)methyl]methanesulfonamide
CID 110874281
3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167425
4-[5-(4-chlorophenyl)triazol-1-yl]-N-phenylbenzamide
CID 16652373
1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874844
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
1-(4-chlorophenyl)-3-[(3-methyl-4-oxoquinazolin-2-yl)methyl]urea
CID 110352028
1-(4-chlorophenyl)-3-[2-(4-phenylphenyl)ethyl]urea
CID 155436724

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea (CID 110874891) is 1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea is O=C(NCc1cnnn1-c1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea?
The InChIKey is LXQIDYFEIJOPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c17-12-6-8-13(9-7-12)20-16(23)18-10-15-11-19-21-22(15)14-4-2-1-3-5-14/h1-9,11H,10H2,(H2,18,20,23).
What are the key properties of 1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea?
1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea has a molecular weight of 327.78 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea is sourced from PubChem (CID 110874891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).