3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine

C18H18N4OS — CID 6466318

IUPAC3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
SMILESC=CCn1c(SCc2cccc(OC)c2)nnc1-c1cccnc1
InChIInChI=1S/C18H18N4OS/c1-3-10-22-17(15-7-5-9-19-12-15)20-21-18(22)24-13-14-6-4-8-16(11-14)23-2/h3-9,11-12H,1,10,13H2,2H3
InChIKeyDOXHQAVBARTXLK-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.83
Rot. Bonds7

About 3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine

3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 6466318) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
PubChem CID6466318
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
SMILESC=CCn1c(SCc2cccc(OC)c2)nnc1-c1cccnc1
InChIInChI=1S/C18H18N4OS/c1-3-10-22-17(15-7-5-9-19-12-15)20-21-18(22)24-13-14-6-4-8-16(11-14)23-2/h3-9,11-12H,1,10,13H2,2H3
InChIKeyDOXHQAVBARTXLK-UHFFFAOYSA-N
XLogP3.83
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7126761
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 5189138
3-[4-(4-bromophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1419507
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7722235
3-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7201988
3-[4-ethyl-5-[(3-methoxy-4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 126839553
3-[(3-methoxyphenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635986
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 8846932
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29173039
N-cyclopropyl-4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 46134903
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42810899
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7813791

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine (CID 6466318) is 3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine is C=CCn1c(SCc2cccc(OC)c2)nnc1-c1cccnc1.
What is the InChIKey of 3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is DOXHQAVBARTXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-3-10-22-17(15-7-5-9-19-12-15)20-21-18(22)24-13-14-6-4-8-16(11-14)23-2/h3-9,11-12H,1,10,13H2,2H3.
What are the key properties of 3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 338.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 6466318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).