(E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one

C13H13N3OS2 — CID 129175106

IUPAC(E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/Sc2nncn2C)cc1
InChIInChI=1S/C13H13N3OS2/c1-16-9-14-15-13(16)19-8-7-12(17)10-3-5-11(18-2)6-4-10/h3-9H,1-2H3/b8-7+
InChIKeyPNXILZQEHUTUDK-BQYQJAHWSA-N
MW291.40 g/mol
LogP3.03
Rot. Bonds5

About (E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one

(E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (PubChem CID 129175106) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
PubChem CID129175106
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name(E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/Sc2nncn2C)cc1
InChIInChI=1S/C13H13N3OS2/c1-16-9-14-15-13(16)19-8-7-12(17)10-3-5-11(18-2)6-4-10/h3-9H,1-2H3/b8-7+
InChIKeyPNXILZQEHUTUDK-BQYQJAHWSA-N
XLogP3.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (CID 129175106) is (E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is CSc1ccc(C(=O)/C=C/Sc2nncn2C)cc1.
What is the InChIKey of (E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The InChIKey is PNXILZQEHUTUDK-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-16-9-14-15-13(16)19-8-7-12(17)10-3-5-11(18-2)6-4-10/h3-9H,1-2H3/b8-7+.
What are the key properties of (E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
(E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one has a molecular weight of 291.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 129175106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).