(3-chlorophenyl)-(triazol-1-yl)methanone

C9H6ClN3O — CID 150434891

IUPAC(3-chlorophenyl)-(triazol-1-yl)methanone
SMILESO=C(c1cccc(Cl)c1)n1ccnn1
InChIInChI=1S/C9H6ClN3O/c10-8-3-1-2-7(6-8)9(14)13-5-4-11-12-13/h1-6H
InChIKeyHKNYRRCMSQSTCB-UHFFFAOYSA-N
MW207.62 g/mol
LogP1.62
Rot. Bonds1

About (3-chlorophenyl)-(triazol-1-yl)methanone

(3-chlorophenyl)-(triazol-1-yl)methanone (PubChem CID 150434891) has the molecular formula C9H6ClN3O and a molecular weight of 207.62 g/mol. Its IUPAC name is (3-chlorophenyl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-(triazol-1-yl)methanone
PubChem CID150434891
Molecular FormulaC9H6ClN3O
Molecular Weight207.62 g/mol
Exact Mass207.02
IUPAC Name(3-chlorophenyl)-(triazol-1-yl)methanone
SMILESO=C(c1cccc(Cl)c1)n1ccnn1
InChIInChI=1S/C9H6ClN3O/c10-8-3-1-2-7(6-8)9(14)13-5-4-11-12-13/h1-6H
InChIKeyHKNYRRCMSQSTCB-UHFFFAOYSA-N
XLogP1.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 126825261
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
[4-(3-chlorophenyl)phenyl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 91625226
benzoic acid;3-chlorobenzoic acid
CID 162034638
(3-chlorophenyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 141178418
S-chloro 3-chlorobenzenecarbothioate
CID 13107760
1-[(3-chlorophenyl)methyl]triazole
CID 12811466
(3-chlorophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799985
(3-chlorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788574
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(4-chlorophenyl)-pyrazol-1-ylmethanone
CID 4289053

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(triazol-1-yl)methanone?
The IUPAC name of (3-chlorophenyl)-(triazol-1-yl)methanone (CID 150434891) is (3-chlorophenyl)-(triazol-1-yl)methanone.
What is the SMILES notation for (3-chlorophenyl)-(triazol-1-yl)methanone?
The canonical SMILES for (3-chlorophenyl)-(triazol-1-yl)methanone is O=C(c1cccc(Cl)c1)n1ccnn1.
What is the InChIKey of (3-chlorophenyl)-(triazol-1-yl)methanone?
The InChIKey is HKNYRRCMSQSTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O/c10-8-3-1-2-7(6-8)9(14)13-5-4-11-12-13/h1-6H.
What are the key properties of (3-chlorophenyl)-(triazol-1-yl)methanone?
(3-chlorophenyl)-(triazol-1-yl)methanone has a molecular weight of 207.62 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(triazol-1-yl)methanone is sourced from PubChem (CID 150434891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).