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

C9H4ClFN4S — CID 18984300

IUPAC5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1cc(Cl)c(Sc2ncn[nH]2)cc1F
InChIInChI=1S/C9H4ClFN4S/c10-6-1-5(3-12)7(11)2-8(6)16-9-13-4-14-15-9/h1-2,4H,(H,13,14,15)
InChIKeyNVLYGFJZRKSDGI-UHFFFAOYSA-N
MW254.68 g/mol
LogP2.62
Rot. Bonds2

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

5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (PubChem CID 18984300) has the molecular formula C9H4ClFN4S and a molecular weight of 254.68 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
PubChem CID18984300
Molecular FormulaC9H4ClFN4S
Molecular Weight254.68 g/mol
Exact Mass253.98
IUPAC Name5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1cc(Cl)c(Sc2ncn[nH]2)cc1F
InChIInChI=1S/C9H4ClFN4S/c10-6-1-5(3-12)7(11)2-8(6)16-9-13-4-14-15-9/h1-2,4H,(H,13,14,15)
InChIKeyNVLYGFJZRKSDGI-UHFFFAOYSA-N
XLogP2.62
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 14879253
3-(2-Chloro-4-trifluoromethylphenylsulfonyl)-1,2,4-triazole
CID 14879420
2,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 15789625
3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 43657533
5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 55250044
2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 78916084
3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 81283707
3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 102818314
4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 28411352
3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 55219010
2-chloro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 60701851
5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 62493744

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The IUPAC name of 5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (CID 18984300) is 5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.
What is the SMILES notation for 5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The canonical SMILES for 5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is N#Cc1cc(Cl)c(Sc2ncn[nH]2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The InChIKey is NVLYGFJZRKSDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClFN4S/c10-6-1-5(3-12)7(11)2-8(6)16-9-13-4-14-15-9/h1-2,4H,(H,13,14,15).
What are the key properties of 5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile has a molecular weight of 254.68 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is sourced from PubChem (CID 18984300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).