[5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone

C17H13Cl2N3O2 — CID 6452950

IUPAC[5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESCc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13Cl2N3O2/c1-10-20-21-16(9-23)22(10)15-7-6-11(18)8-13(15)17(24)12-4-2-3-5-14(12)19/h2-8,23H,9H2,1H3
InChIKeyAXAAMTSBUQOVSO-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.61
Rot. Bonds4

About [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone

[5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone (PubChem CID 6452950) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
PubChem CID6452950
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name[5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESCc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13Cl2N3O2/c1-10-20-21-16(9-23)22(10)15-7-6-11(18)8-13(15)17(24)12-4-2-3-5-14(12)19/h2-8,23H,9H2,1H3
InChIKeyAXAAMTSBUQOVSO-UHFFFAOYSA-N
XLogP3.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The IUPAC name of [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone (CID 6452950) is [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone is Cc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The InChIKey is AXAAMTSBUQOVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c1-10-20-21-16(9-23)22(10)15-7-6-11(18)8-13(15)17(24)12-4-2-3-5-14(12)19/h2-8,23H,9H2,1H3.
What are the key properties of [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
[5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone has a molecular weight of 362.22 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 6452950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).