7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one

C16H20ClN3O — CID 68558898

IUPAC7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one
SMILESCC(C)C(=O)C(CCCc1cccc(Cl)c1)n1cncn1
InChIInChI=1S/C16H20ClN3O/c1-12(2)16(21)15(20-11-18-10-19-20)8-4-6-13-5-3-7-14(17)9-13/h3,5,7,9-12,15H,4,6,8H2,1-2H3
InChIKeyIZIAUXAQANWOOL-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.72
Rot. Bonds7

About 7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one

7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one (PubChem CID 68558898) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one.

Molecular Properties

Compound Name7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one
PubChem CID68558898
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one
SMILESCC(C)C(=O)C(CCCc1cccc(Cl)c1)n1cncn1
InChIInChI=1S/C16H20ClN3O/c1-12(2)16(21)15(20-11-18-10-19-20)8-4-6-13-5-3-7-14(17)9-13/h3,5,7,9-12,15H,4,6,8H2,1-2H3
InChIKeyIZIAUXAQANWOOL-UHFFFAOYSA-N
XLogP3.72
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 54047874
9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one
CID 91430359
1-(3-chlorophenyl)-6-methylheptan-4-ol
CID 141283278
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
1-chloro-3-(7-methyloctyl)benzene
CID 168947295
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
CID 63793859
(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12774211
1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 13259212
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one?
The IUPAC name of 7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one (CID 68558898) is 7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one.
What is the SMILES notation for 7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one?
The canonical SMILES for 7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one is CC(C)C(=O)C(CCCc1cccc(Cl)c1)n1cncn1.
What is the InChIKey of 7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one?
The InChIKey is IZIAUXAQANWOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-12(2)16(21)15(20-11-18-10-19-20)8-4-6-13-5-3-7-14(17)9-13/h3,5,7,9-12,15H,4,6,8H2,1-2H3.
What are the key properties of 7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one?
7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one has a molecular weight of 305.81 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)heptan-3-one is sourced from PubChem (CID 68558898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).