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

C14H17N3O4S — CID 2343342

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CSc2nncn2C)cc(OC)c1OC
InChIInChI=1S/C14H17N3O4S/c1-17-8-15-16-14(17)22-7-10(18)9-5-11(19-2)13(21-4)12(6-9)20-3/h5-6,8H,7H2,1-4H3
InChIKeyJLBHMDTWXMRZBT-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.82
Rot. Bonds7

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 2343342) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID2343342
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CSc2nncn2C)cc(OC)c1OC
InChIInChI=1S/C14H17N3O4S/c1-17-8-15-16-14(17)22-7-10(18)9-5-11(19-2)13(21-4)12(6-9)20-3/h5-6,8H,7H2,1-4H3
InChIKeyJLBHMDTWXMRZBT-UHFFFAOYSA-N
XLogP1.82
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone (CID 2343342) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(C(=O)CSc2nncn2C)cc(OC)c1OC.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is JLBHMDTWXMRZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-17-8-15-16-14(17)22-7-10(18)9-5-11(19-2)13(21-4)12(6-9)20-3/h5-6,8H,7H2,1-4H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 323.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 2343342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).