(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone

C10H7Cl2N3O — CID 114686112

IUPAC(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2N3O/c1-15-9(5-13-14-15)10(16)6-2-3-7(11)8(12)4-6/h2-5H,1H3
InChIKeyGWDLHPQUVTWJJB-UHFFFAOYSA-N
MW256.09 g/mol
LogP2.35
Rot. Bonds2

About (3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone

(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone (PubChem CID 114686112) has the molecular formula C10H7Cl2N3O and a molecular weight of 256.09 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
PubChem CID114686112
Molecular FormulaC10H7Cl2N3O
Molecular Weight256.09 g/mol
Exact Mass255.00
IUPAC Name(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2N3O/c1-15-9(5-13-14-15)10(16)6-2-3-7(11)8(12)4-6/h2-5H,1H3
InChIKeyGWDLHPQUVTWJJB-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
CID 114686077
(2,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone
CID 115806610
(3-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
CID 105131453
(4-amino-3-bromophenyl)-(3-methyltriazol-4-yl)methanone
CID 114692107
2,3-dihydro-1H-isoindol-5-yl-(3-methyltriazol-4-yl)methanone
CID 114692378
3-methyltriazole-4-carbonyl chloride
CID 119095890
(3,4-dichlorophenyl)-(3,5-dimethylphenyl)methanone
CID 2758091
(3,4-dichlorophenyl)-(1,6-dimethylindol-3-yl)methanone
CID 116546949
(2-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methanone
CID 115806795
(3-chloro-4-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 115809410
1-(3-methyltriazol-4-yl)propan-1-one
CID 114685623
(4,5-dimethylthiophen-2-yl)-(3-methyltriazol-4-yl)methanone
CID 115806752

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone (CID 114686112) is (3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone is Cn1nncc1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is GWDLHPQUVTWJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O/c1-15-9(5-13-14-15)10(16)6-2-3-7(11)8(12)4-6/h2-5H,1H3.
What are the key properties of (3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone?
(3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 256.09 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 114686112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).