1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C14H17N3O2S — CID 162662711

IUPAC1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1cccc(C(=O)CSc2nncn2C(C)C)c1
InChIInChI=1S/C14H17N3O2S/c1-10(2)17-9-15-16-14(17)20-8-13(18)11-5-4-6-12(7-11)19-3/h4-7,9-10H,8H2,1-3H3
InChIKeyBMOPJPBQKSCBIC-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.84
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 162662711) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID162662711
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1cccc(C(=O)CSc2nncn2C(C)C)c1
InChIInChI=1S/C14H17N3O2S/c1-10(2)17-9-15-16-14(17)20-8-13(18)11-5-4-6-12(7-11)19-3/h4-7,9-10H,8H2,1-3H3
InChIKeyBMOPJPBQKSCBIC-UHFFFAOYSA-N
XLogP2.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 162662711) is 1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1cccc(C(=O)CSc2nncn2C(C)C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BMOPJPBQKSCBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10(2)17-9-15-16-14(17)20-8-13(18)11-5-4-6-12(7-11)19-3/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 291.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 162662711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).