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

C14H10N4OS — CID 146138374

IUPACphenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
SMILESO=C(c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C14H10N4OS/c19-13(11-4-2-1-3-5-11)18-12(16-17-14(18)20)10-6-8-15-9-7-10/h1-9H,(H,17,20)
InChIKeySANVXTYOKNSIOM-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.69
Rot. Bonds2

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

phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone (PubChem CID 146138374) has the molecular formula C14H10N4OS and a molecular weight of 282.33 g/mol. Its IUPAC name is phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone.

Molecular Properties

Compound Namephenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
PubChem CID146138374
Molecular FormulaC14H10N4OS
Molecular Weight282.33 g/mol
Exact Mass282.06
IUPAC Namephenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
SMILESO=C(c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C14H10N4OS/c19-13(11-4-2-1-3-5-11)18-12(16-17-14(18)20)10-6-8-15-9-7-10/h1-9H,(H,17,20)
InChIKeySANVXTYOKNSIOM-UHFFFAOYSA-N
XLogP2.69
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-2-pyridin-4-ylbenzimidazol-1-yl)-phenylmethanone
CID 155599085
4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 752428
2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 4746046
(4-chlorophenyl)-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
CID 172564066
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 969943
4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 46237913
N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide
CID 3003095
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 738544
(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-phenylmethanone
CID 71253732
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545123

Frequently Asked Questions

What is the IUPAC name of phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone?
The IUPAC name of phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone (CID 146138374) is phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone.
What is the SMILES notation for phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone?
The canonical SMILES for phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone is O=C(c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone?
The InChIKey is SANVXTYOKNSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4OS/c19-13(11-4-2-1-3-5-11)18-12(16-17-14(18)20)10-6-8-15-9-7-10/h1-9H,(H,17,20).
What are the key properties of phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone?
phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone has a molecular weight of 282.33 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone is sourced from PubChem (CID 146138374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).