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

C14H15N3OS — CID 26987208

IUPAC(Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C\Sc2nncn2C)cc1
InChIInChI=1S/C14H15N3OS/c1-3-11-4-6-12(7-5-11)13(18)8-9-19-14-16-15-10-17(14)2/h4-10H,3H2,1-2H3/b9-8-
InChIKeyBQASDDZFHYHPLQ-HJWRWDBZSA-N
MW273.36 g/mol
LogP2.87
Rot. Bonds5

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

(Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (PubChem CID 26987208) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is (Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
PubChem CID26987208
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name(Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C\Sc2nncn2C)cc1
InChIInChI=1S/C14H15N3OS/c1-3-11-4-6-12(7-5-11)13(18)8-9-19-14-16-15-10-17(14)2/h4-10H,3H2,1-2H3/b9-8-
InChIKeyBQASDDZFHYHPLQ-HJWRWDBZSA-N
XLogP2.87
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one with MolForge

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Related Compounds

(Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one
CID 27101086
(E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 129175106
(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 92858259
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
(Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one
CID 27089166
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
CID 54472324
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819
1-(4-ethylphenyl)buta-2,3-dien-1-one
CID 102501593
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]benzamide
CID 9239679
N-(4-ethylphenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 7866554

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (CID 26987208) is (Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is CCc1ccc(C(=O)/C=C\Sc2nncn2C)cc1.
What is the InChIKey of (Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The InChIKey is BQASDDZFHYHPLQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-3-11-4-6-12(7-5-11)13(18)8-9-19-14-16-15-10-17(14)2/h4-10H,3H2,1-2H3/b9-8-.
What are the key properties of (Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
(Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one has a molecular weight of 273.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 26987208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).