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

C18H18N4O3S — CID 2218918

IUPAC1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(-c3cccnc3)n2C)c1
InChIInChI=1S/C18H18N4O3S/c1-22-17(12-5-4-8-19-10-12)20-21-18(22)26-11-15(23)14-9-13(24-2)6-7-16(14)25-3/h4-10H,11H2,1-3H3
InChIKeyUQYMSJBNHIOZNG-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.87
Rot. Bonds7

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

1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2218918) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2218918
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(-c3cccnc3)n2C)c1
InChIInChI=1S/C18H18N4O3S/c1-22-17(12-5-4-8-19-10-12)20-21-18(22)26-11-15(23)14-9-13(24-2)6-7-16(14)25-3/h4-10H,11H2,1-3H3
InChIKeyUQYMSJBNHIOZNG-UHFFFAOYSA-N
XLogP2.87
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2218918) is 1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccnc3)n2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is UQYMSJBNHIOZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-22-17(12-5-4-8-19-10-12)20-21-18(22)26-11-15(23)14-9-13(24-2)6-7-16(14)25-3/h4-10H,11H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 370.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2218918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).