3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one

C19H22N4OS — CID 135778960

IUPAC3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one
SMILESCCCCCCc1c[nH]cc(-c2n[nH]c(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C19H22N4OS/c1-2-3-4-6-9-14-12-20-13-16(17(14)24)18-21-22-19(25)23(18)15-10-7-5-8-11-15/h5,7-8,10-13H,2-4,6,9H2,1H3,(H,20,24)(H,22,25)
InChIKeyKNSKVMAJPNKTDI-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.41
Rot. Bonds7

About 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one

3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one (PubChem CID 135778960) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one
PubChem CID135778960
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one
SMILESCCCCCCc1c[nH]cc(-c2n[nH]c(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C19H22N4OS/c1-2-3-4-6-9-14-12-20-13-16(17(14)24)18-21-22-19(25)23(18)15-10-7-5-8-11-15/h5,7-8,10-13H,2-4,6,9H2,1H3,(H,20,24)(H,22,25)
InChIKeyKNSKVMAJPNKTDI-UHFFFAOYSA-N
XLogP4.41
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one with MolForge

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Related Compounds

3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 101266229
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 113300562
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
3,4-dihexyl-1H-pyrrole
CID 67204335
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one?
The IUPAC name of 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one (CID 135778960) is 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one.
What is the SMILES notation for 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one?
The canonical SMILES for 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one is CCCCCCc1c[nH]cc(-c2n[nH]c(=S)n2-c2ccccc2)c1=O.
What is the InChIKey of 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one?
The InChIKey is KNSKVMAJPNKTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-2-3-4-6-9-14-12-20-13-16(17(14)24)18-21-22-19(25)23(18)15-10-7-5-8-11-15/h5,7-8,10-13H,2-4,6,9H2,1H3,(H,20,24)(H,22,25).
What are the key properties of 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one?
3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one has a molecular weight of 354.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one is sourced from PubChem (CID 135778960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).