2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile

C10H7ClN4S — CID 3614223

IUPAC2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile
SMILESN#CC(Sc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN4S/c11-8-3-1-7(2-4-8)9(5-12)16-10-13-6-14-15-10/h1-4,6,9H,(H,13,14,15)
InChIKeyTXGUBKMLWGKQLE-UHFFFAOYSA-N
MW250.71 g/mol
LogP2.82
Rot. Bonds3

About 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile

2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile (PubChem CID 3614223) has the molecular formula C10H7ClN4S and a molecular weight of 250.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile
PubChem CID3614223
Molecular FormulaC10H7ClN4S
Molecular Weight250.71 g/mol
Exact Mass250.01
IUPAC Name2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile
SMILESN#CC(Sc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN4S/c11-8-3-1-7(2-4-8)9(5-12)16-10-13-6-14-15-10/h1-4,6,9H,(H,13,14,15)
InChIKeyTXGUBKMLWGKQLE-UHFFFAOYSA-N
XLogP2.82
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile (CID 3614223) is 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile is N#CC(Sc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile?
The InChIKey is TXGUBKMLWGKQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4S/c11-8-3-1-7(2-4-8)9(5-12)16-10-13-6-14-15-10/h1-4,6,9H,(H,13,14,15).
What are the key properties of 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile?
2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile has a molecular weight of 250.71 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile is sourced from PubChem (CID 3614223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).