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

C15H13N3O2S2 — CID 53492676

IUPAC(2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2cccs2)nc1SC
InChIInChI=1S/C15H13N3O2S2/c1-20-11-7-4-3-6-10(11)14(19)18-15(21-2)16-13(17-18)12-8-5-9-22-12/h3-9H,1-2H3
InChIKeyZVMHAVKBABGGTK-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.43
Rot. Bonds4

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

(2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone (PubChem CID 53492676) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone
PubChem CID53492676
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name(2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2cccs2)nc1SC
InChIInChI=1S/C15H13N3O2S2/c1-20-11-7-4-3-6-10(11)14(19)18-15(21-2)16-13(17-18)12-8-5-9-22-12/h3-9H,1-2H3
InChIKeyZVMHAVKBABGGTK-UHFFFAOYSA-N
XLogP3.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone?
The IUPAC name of (2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone (CID 53492676) is (2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone is COc1ccccc1C(=O)n1nc(-c2cccs2)nc1SC.
What is the InChIKey of (2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone?
The InChIKey is ZVMHAVKBABGGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-20-11-7-4-3-6-10(11)14(19)18-15(21-2)16-13(17-18)12-8-5-9-22-12/h3-9H,1-2H3.
What are the key properties of (2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone?
(2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-(5-methylsulfanyl-3-thiophen-2-yl-1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 53492676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).