3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile

C9H5ClN4S — CID 55219010

IUPAC3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C9H5ClN4S/c10-7-3-6(4-11)1-2-8(7)15-9-12-5-13-14-9/h1-3,5H,(H,12,13,14)
InChIKeyZILXKCMAMVTSNQ-UHFFFAOYSA-N
MW236.69 g/mol
LogP2.48
Rot. Bonds2

About 3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile

3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (PubChem CID 55219010) has the molecular formula C9H5ClN4S and a molecular weight of 236.69 g/mol. Its IUPAC name is 3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
PubChem CID55219010
Molecular FormulaC9H5ClN4S
Molecular Weight236.69 g/mol
Exact Mass235.99
IUPAC Name3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C9H5ClN4S/c10-7-3-6(4-11)1-2-8(7)15-9-12-5-13-14-9/h1-3,5H,(H,12,13,14)
InChIKeyZILXKCMAMVTSNQ-UHFFFAOYSA-N
XLogP2.48
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The IUPAC name of 3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (CID 55219010) is 3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is N#Cc1ccc(Sc2ncn[nH]2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The InChIKey is ZILXKCMAMVTSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4S/c10-7-3-6(4-11)1-2-8(7)15-9-12-5-13-14-9/h1-3,5H,(H,12,13,14).
What are the key properties of 3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile has a molecular weight of 236.69 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is sourced from PubChem (CID 55219010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).