1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

C18H18N4O2S — CID 2423682

IUPAC1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C18H18N4O2S/c1-12(23)14-4-5-16(24-3)15(10-14)11-25-18-21-20-17(22(18)2)13-6-8-19-9-7-13/h4-10H,11H2,1-3H3
InChIKeyRZOIQBBNPJTUOO-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 2423682) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID2423682
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C18H18N4O2S/c1-12(23)14-4-5-16(24-3)15(10-14)11-25-18-21-20-17(22(18)2)13-6-8-19-9-7-13/h4-10H,11H2,1-3H3
InChIKeyRZOIQBBNPJTUOO-UHFFFAOYSA-N
XLogP3.38
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
CID 1151711
Methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 659591
6-(4-methoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662866
4-(6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-1-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-pyridinium
CID 12005512
1-(3,4-Dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1400947
US9687479, 14 3-(5-[(4-fluorophenyl)methyl]sulfanyl-1-[(2-methoxyphenyl)carbonyl]-1H-1,2,4-triazol-3-yl)pyridine
CID 53492677
6-(4-methoxyphenyl)-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 936270
2-[[4-(Furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 662262
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-pyridine
CID 1166017

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (CID 2423682) is 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1C.
What is the InChIKey of 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is RZOIQBBNPJTUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12(23)14-4-5-16(24-3)15(10-14)11-25-18-21-20-17(22(18)2)13-6-8-19-9-7-13/h4-10H,11H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 354.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2423682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).