1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone

C10H7Cl2N3O — CID 145141437

IUPAC1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl
InChIInChI=1S/C10H7Cl2N3O/c1-6(16)10-8(11)2-7(3-9(10)12)15-4-13-14-5-15/h2-5H,1H3
InChIKeyNSVXJWRMANPCHX-UHFFFAOYSA-N
MW256.09 g/mol
LogP2.78
Rot. Bonds2

About 1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone

1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone (PubChem CID 145141437) has the molecular formula C10H7Cl2N3O and a molecular weight of 256.09 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone
PubChem CID145141437
Molecular FormulaC10H7Cl2N3O
Molecular Weight256.09 g/mol
Exact Mass255.00
IUPAC Name1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl
InChIInChI=1S/C10H7Cl2N3O/c1-6(16)10-8(11)2-7(3-9(10)12)15-4-13-14-5-15/h2-5H,1H3
InChIKeyNSVXJWRMANPCHX-UHFFFAOYSA-N
XLogP2.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid
CID 121399048
propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate
CID 102538463
2,5-dichloro-N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]benzamide
CID 50880772
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methyl-4-(1,2,4-triazol-4-yl)benzamide
CID 121399296
2,6-dichloro-N-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(5-methylbenzotriazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 146533769
N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]butanamide
CID 50880888
1-[2,6-dichloro-4-(difluoromethoxy)phenyl]ethanone
CID 121228158
4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one
CID 71503599
2,6-dichloro-N-[(7R)-2,7-dimethyl-10-(2,2,2-trifluoroacetyl)-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 145141312
methyl 2,6-dichloro-4-(4-phenylimidazol-1-yl)benzoate
CID 157035630
2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
CID 6458239
[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6458420

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone (CID 145141437) is 1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone is CC(=O)c1c(Cl)cc(-n2cnnc2)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone?
The InChIKey is NSVXJWRMANPCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O/c1-6(16)10-8(11)2-7(3-9(10)12)15-4-13-14-5-15/h2-5H,1H3.
What are the key properties of 1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone?
1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone has a molecular weight of 256.09 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 145141437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).