(4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone

C17H15N3O2S — CID 828565

IUPAC(4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccccc3)nc2SC)cc1
InChIInChI=1S/C17H15N3O2S/c1-22-14-10-8-13(9-11-14)16(21)20-17(23-2)18-15(19-20)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyCCNUFKYNBAVEHI-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.36
Rot. Bonds4

About (4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone

(4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone (PubChem CID 828565) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is (4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone
PubChem CID828565
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name(4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccccc3)nc2SC)cc1
InChIInChI=1S/C17H15N3O2S/c1-22-14-10-8-13(9-11-14)16(21)20-17(23-2)18-15(19-20)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyCCNUFKYNBAVEHI-UHFFFAOYSA-N
XLogP3.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone (CID 828565) is (4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone is COc1ccc(C(=O)n2nc(-c3ccccc3)nc2SC)cc1.
What is the InChIKey of (4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone?
The InChIKey is CCNUFKYNBAVEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-22-14-10-8-13(9-11-14)16(21)20-17(23-2)18-15(19-20)12-6-4-3-5-7-12/h3-11H,1-2H3.
What are the key properties of (4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone?
(4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone has a molecular weight of 325.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 828565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).