1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one

C11H10ClN3O — CID 117167329

IUPAC1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O/c1-8(16)6-11-7-13-14-15(11)10-4-2-9(12)3-5-10/h2-5,7H,6H2,1H3
InChIKeyVBSQMPUKFVIKPG-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.05
Rot. Bonds3

About 1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one

1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one (PubChem CID 117167329) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one
PubChem CID117167329
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O/c1-8(16)6-11-7-13-14-15(11)10-4-2-9(12)3-5-10/h2-5,7H,6H2,1H3
InChIKeyVBSQMPUKFVIKPG-UHFFFAOYSA-N
XLogP2.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167425
1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one
CID 117167208
methyl 2-[3-(4-aminophenyl)triazol-4-yl]acetate
CID 82222531
1-(4-chlorophenyl)-3-[(3-phenyltriazol-4-yl)methyl]urea
CID 110874891
4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid
CID 82222512
2-[3-(3-ethyl-4-methylphenyl)triazol-4-yl]acetic acid
CID 114250492
1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167684
[3-(4-methoxyphenyl)triazol-4-yl]methyl acetate
CID 11160955
1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167372
[3-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82195618
3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167426
4-[5-(methylaminomethyl)triazol-1-yl]phenol
CID 117167374

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one?
The IUPAC name of 1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one (CID 117167329) is 1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one is CC(=O)Cc1cnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one?
The InChIKey is VBSQMPUKFVIKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-8(16)6-11-7-13-14-15(11)10-4-2-9(12)3-5-10/h2-5,7H,6H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one?
1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one has a molecular weight of 235.67 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one is sourced from PubChem (CID 117167329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).