2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone

C19H18ClN3O2S — CID 7489496

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2C)cc1Cl
InChIInChI=1S/C19H18ClN3O2S/c1-23-18(10-13-6-4-3-5-7-13)21-22-19(23)26-12-16(24)14-8-9-17(25-2)15(20)11-14/h3-9,11H,10,12H2,1-2H3
InChIKeyBNXOBYDKEMYNAL-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.04
Rot. Bonds7

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone (PubChem CID 7489496) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone
PubChem CID7489496
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2C)cc1Cl
InChIInChI=1S/C19H18ClN3O2S/c1-23-18(10-13-6-4-3-5-7-13)21-22-19(23)26-12-16(24)14-8-9-17(25-2)15(20)11-14/h3-9,11H,10,12H2,1-2H3
InChIKeyBNXOBYDKEMYNAL-UHFFFAOYSA-N
XLogP4.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone (CID 7489496) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2C)cc1Cl.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone?
The InChIKey is BNXOBYDKEMYNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-23-18(10-13-6-4-3-5-7-13)21-22-19(23)26-12-16(24)14-8-9-17(25-2)15(20)11-14/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone has a molecular weight of 387.89 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 7489496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).