(3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone

C10H8ClN3O — CID 107559913

IUPAC(3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2cn[nH]n2)cc1Cl
InChIInChI=1S/C10H8ClN3O/c1-6-2-3-7(4-8(6)11)10(15)9-5-12-14-13-9/h2-5H,1H3,(H,12,13,14)
InChIKeyUTMZOTZIRMHAGI-UHFFFAOYSA-N
MW221.65 g/mol
LogP2.00
Rot. Bonds2

About (3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone

(3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone (PubChem CID 107559913) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone
PubChem CID107559913
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name(3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2cn[nH]n2)cc1Cl
InChIInChI=1S/C10H8ClN3O/c1-6-2-3-7(4-8(6)11)10(15)9-5-12-14-13-9/h2-5H,1H3,(H,12,13,14)
InChIKeyUTMZOTZIRMHAGI-UHFFFAOYSA-N
XLogP2.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-2H-triazole-4-carboxamide
CID 110475458
(3-chloro-4-methylphenyl)-(5-fluoro-2-pyridinyl)methanone
CID 107559897
(3-chloro-4-methylphenyl)-(6-methyl-2-pyridinyl)methanone
CID 107559828
(3-chloro-4-methylphenyl)-(4-methyl-2-pyridinyl)methanone
CID 107559829
(3-chloro-4-methylphenyl)-(6-methyl-3-pyridinyl)methanone
CID 114971606
(3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone
CID 107559832
(3-chloro-4-methylphenyl)-pyridazin-4-ylmethanone
CID 107561470
(3-bromo-4-methylphenyl)-(3-chloro-4-methylphenyl)methanone
CID 103693752
4-chloro-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283058
(3-chloro-4-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 115809410
(3-chloro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 79736289
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone (CID 107559913) is (3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone is Cc1ccc(C(=O)c2cn[nH]n2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone?
The InChIKey is UTMZOTZIRMHAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c1-6-2-3-7(4-8(6)11)10(15)9-5-12-14-13-9/h2-5H,1H3,(H,12,13,14).
What are the key properties of (3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone?
(3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone has a molecular weight of 221.65 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 107559913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).