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

C10H6Cl2N4S — CID 2803666

IUPAC2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
SMILESN#CCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H6Cl2N4S/c11-7-2-1-6(5-8(7)12)16-9(3-4-13)14-15-10(16)17/h1-2,5H,3H2,(H,15,17)
InChIKeyYWLJWSBPAVYSOB-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.30
Rot. Bonds2

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

2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile (PubChem CID 2803666) has the molecular formula C10H6Cl2N4S and a molecular weight of 285.16 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
PubChem CID2803666
Molecular FormulaC10H6Cl2N4S
Molecular Weight285.16 g/mol
Exact Mass283.97
IUPAC Name2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
SMILESN#CCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H6Cl2N4S/c11-7-2-1-6(5-8(7)12)16-9(3-4-13)14-15-10(16)17/h1-2,5H,3H2,(H,15,17)
InChIKeyYWLJWSBPAVYSOB-UHFFFAOYSA-N
XLogP3.30
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.30
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

3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 3968995
4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951873
4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 822882
4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 40636957
4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-4H-1,2,4-triazole-3-thiol
CID 3856639
3-cyclopropyl-4-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
CID 40636976
5-((3,4-Dichloroanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 5194122
4-(3,4-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 29071345
4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 29073660
4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 2730257
4-(3,4-Dichlorophenyl)-5-(4-chlorophenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 129849534
4-(3-chloro-4-fluorophenyl)-5-propyl-4H-1,2,4-triazole-3-thiol
CID 17372123

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile (CID 2803666) is 2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile is N#CCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
The InChIKey is YWLJWSBPAVYSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4S/c11-7-2-1-6(5-8(7)12)16-9(3-4-13)14-15-10(16)17/h1-2,5H,3H2,(H,15,17).
What are the key properties of 2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
2-[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile has a molecular weight of 285.16 g/mol, XLogP of 3.30, 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-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile is sourced from PubChem (CID 2803666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).