2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile

C12H12N4S — CID 15921910

IUPAC2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
SMILESCc1ccc(-n2c(CC#N)n[nH]c2=S)cc1C
InChIInChI=1S/C12H12N4S/c1-8-3-4-10(7-9(8)2)16-11(5-6-13)14-15-12(16)17/h3-4,7H,5H2,1-2H3,(H,15,17)
InChIKeyJUBRHDQSVDEGSU-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.61
Rot. Bonds2

About 2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile

2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile (PubChem CID 15921910) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
PubChem CID15921910
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
SMILESCc1ccc(-n2c(CC#N)n[nH]c2=S)cc1C
InChIInChI=1S/C12H12N4S/c1-8-3-4-10(7-9(8)2)16-11(5-6-13)14-15-12(16)17/h3-4,7H,5H2,1-2H3,(H,15,17)
InChIKeyJUBRHDQSVDEGSU-UHFFFAOYSA-N
XLogP2.61
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile (CID 15921910) is 2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile is Cc1ccc(-n2c(CC#N)n[nH]c2=S)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
The InChIKey is JUBRHDQSVDEGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8-3-4-10(7-9(8)2)16-11(5-6-13)14-15-12(16)17/h3-4,7H,5H2,1-2H3,(H,15,17).
What are the key properties of 2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile is sourced from PubChem (CID 15921910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).