5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole

C9H5ClF3N3S — CID 14879253

IUPAC5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESFC(F)(F)c1ccc(Sc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C9H5ClF3N3S/c10-6-3-5(9(11,12)13)1-2-7(6)17-8-14-4-15-16-8/h1-4H,(H,14,15,16)
InChIKeySJMOBMCQYZSWCS-UHFFFAOYSA-N
MW279.67 g/mol
LogP3.63
Rot. Bonds2

About 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole

5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 14879253) has the molecular formula C9H5ClF3N3S and a molecular weight of 279.67 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
PubChem CID14879253
Molecular FormulaC9H5ClF3N3S
Molecular Weight279.67 g/mol
Exact Mass278.98
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESFC(F)(F)c1ccc(Sc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C9H5ClF3N3S/c10-6-3-5(9(11,12)13)1-2-7(6)17-8-14-4-15-16-8/h1-4H,(H,14,15,16)
InChIKeySJMOBMCQYZSWCS-UHFFFAOYSA-N
XLogP3.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (CID 14879253) is 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is FC(F)(F)c1ccc(Sc2ncn[nH]2)c(Cl)c1.
What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The InChIKey is SJMOBMCQYZSWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3S/c10-6-3-5(9(11,12)13)1-2-7(6)17-8-14-4-15-16-8/h1-4H,(H,14,15,16).
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 279.67 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 14879253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).