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

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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).