2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile

C16H10ClFN4S — CID 91337857

IUPAC2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(F)c(-n2cncn2)c(Cl)c1SCc1ccccc1
InChIInChI=1S/C16H10ClFN4S/c17-14-15(22-10-20-9-21-22)13(18)6-12(7-19)16(14)23-8-11-4-2-1-3-5-11/h1-6,9-10H,8H2
InChIKeyRJMAJWLWWNFXSN-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.22
Rot. Bonds4

About 2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile

2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 91337857) has the molecular formula C16H10ClFN4S and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID91337857
Molecular FormulaC16H10ClFN4S
Molecular Weight344.80 g/mol
Exact Mass344.03
IUPAC Name2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(F)c(-n2cncn2)c(Cl)c1SCc1ccccc1
InChIInChI=1S/C16H10ClFN4S/c17-14-15(22-10-20-9-21-22)13(18)6-12(7-19)16(14)23-8-11-4-2-1-3-5-11/h1-6,9-10H,8H2
InChIKeyRJMAJWLWWNFXSN-UHFFFAOYSA-N
XLogP4.22
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile (CID 91337857) is 2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1cc(F)c(-n2cncn2)c(Cl)c1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is RJMAJWLWWNFXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4S/c17-14-15(22-10-20-9-21-22)13(18)6-12(7-19)16(14)23-8-11-4-2-1-3-5-11/h1-6,9-10H,8H2.
What are the key properties of 2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile?
2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 344.80 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-chloro-5-fluoro-4-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 91337857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).