4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine

C17H16N4S — CID 124504805

IUPAC4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESC=CCSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1
InChIInChI=1S/C17H16N4S/c1-3-12-22-17-20-19-16(14-8-10-18-11-9-14)21(17)15-6-4-13(2)5-7-15/h3-11H,1,12H2,2H3
InChIKeyGOYCNXANHVDGPH-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.92
Rot. Bonds5

About 4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine

4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 124504805) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
PubChem CID124504805
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESC=CCSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1
InChIInChI=1S/C17H16N4S/c1-3-12-22-17-20-19-16(14-8-10-18-11-9-14)21(17)15-6-4-13(2)5-7-15/h3-11H,1,12H2,2H3
InChIKeyGOYCNXANHVDGPH-UHFFFAOYSA-N
XLogP3.92
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-ethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 2193992
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 3770876
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40649310
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071772
(1S)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 51927861
4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 126101536
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 1142967
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501463
N-ethyl-N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24559129

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine (CID 124504805) is 4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine is C=CCSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is GOYCNXANHVDGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c1-3-12-22-17-20-19-16(14-8-10-18-11-9-14)21(17)15-6-4-13(2)5-7-15/h3-11H,1,12H2,2H3.
What are the key properties of 4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine?
4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 308.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 124504805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).