4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile

C13H11F3N4S — CID 65485148

IUPAC4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCCCc1n[nH]c(=S)n1-c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N4S/c1-2-3-11-18-19-12(21)20(11)9-5-4-8(7-17)10(6-9)13(14,15)16/h4-6H,2-3H2,1H3,(H,19,21)
InChIKeyUBJVSBFLLWMWKV-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.77
Rot. Bonds3

About 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile

4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 65485148) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID65485148
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCCCc1n[nH]c(=S)n1-c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N4S/c1-2-3-11-18-19-12(21)20(11)9-5-4-8(7-17)10(6-9)13(14,15)16/h4-6H,2-3H2,1H3,(H,19,21)
InChIKeyUBJVSBFLLWMWKV-UHFFFAOYSA-N
XLogP3.77
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114840151
4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145
4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114257660
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 22116921
ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 143332680
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519724
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62949944

Frequently Asked Questions

What is the IUPAC name of 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile (CID 65485148) is 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile is CCCc1n[nH]c(=S)n1-c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is UBJVSBFLLWMWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4S/c1-2-3-11-18-19-12(21)20(11)9-5-4-8(7-17)10(6-9)13(14,15)16/h4-6H,2-3H2,1H3,(H,19,21).
What are the key properties of 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile?
4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 312.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 65485148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).