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

C20H21N3O2S — CID 1313669

IUPAC1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-14(24)17-9-10-19(25-3)18(11-17)13-26-20-22-21-15(2)23(20)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
InChIKeyGBQPKTFARABQAW-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.14
Rot. Bonds7

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

1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 1313669) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID1313669
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-14(24)17-9-10-19(25-3)18(11-17)13-26-20-22-21-15(2)23(20)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
InChIKeyGBQPKTFARABQAW-UHFFFAOYSA-N
XLogP4.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 1313669) is 1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(C)n1Cc1ccccc1.
What is the InChIKey of 1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is GBQPKTFARABQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14(24)17-9-10-19(25-3)18(11-17)13-26-20-22-21-15(2)23(20)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 1313669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).