1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H16N4O3S — CID 3865246

IUPAC1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccncc1
InChIInChI=1S/C18H16N4O3S/c1-2-9-22-17(12-5-7-19-8-6-12)20-21-18(22)26-11-16(25)13-3-4-14(23)15(24)10-13/h2-8,10,23-24H,1,9,11H2
InChIKeyAWXXEKSGPLGXPY-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.91
Rot. Bonds7

About 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3865246) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID3865246
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccncc1
InChIInChI=1S/C18H16N4O3S/c1-2-9-22-17(12-5-7-19-8-6-12)20-21-18(22)26-11-16(25)13-3-4-14(23)15(24)10-13/h2-8,10,23-24H,1,9,11H2
InChIKeyAWXXEKSGPLGXPY-UHFFFAOYSA-N
XLogP2.91
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1047758
1-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2711987
4-[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 56734311
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
1-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8676343
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043088
1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 112784279
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2508391
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 4799378
N-(methylcarbamoyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2816417
1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2648878
1-(4-bromophenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21378568

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3865246) is 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccncc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is AWXXEKSGPLGXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-2-9-22-17(12-5-7-19-8-6-12)20-21-18(22)26-11-16(25)13-3-4-14(23)15(24)10-13/h2-8,10,23-24H,1,9,11H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 368.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3865246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).