4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol

C10H7ClF3N3S — CID 42633762

IUPAC4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S
InChIInChI=1S/C10H7ClF3N3S/c1-5-2-6(11)7(3-8(5)18)17-4-15-9(16-17)10(12,13)14/h2-4,18H,1H3
InChIKeyWSQNKDQGGCZGJO-UHFFFAOYSA-N
MW293.70 g/mol
LogP3.54
Rot. Bonds1

About 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol

4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (PubChem CID 42633762) has the molecular formula C10H7ClF3N3S and a molecular weight of 293.70 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
PubChem CID42633762
Molecular FormulaC10H7ClF3N3S
Molecular Weight293.70 g/mol
Exact Mass293.00
IUPAC Name4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S
InChIInChI=1S/C10H7ClF3N3S/c1-5-2-6(11)7(3-8(5)18)17-4-15-9(16-17)10(12,13)14/h2-4,18H,1H3
InChIKeyWSQNKDQGGCZGJO-UHFFFAOYSA-N
XLogP3.54
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The IUPAC name of 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (CID 42633762) is 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.
What is the SMILES notation for 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The canonical SMILES for 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is Cc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S.
What is the InChIKey of 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The InChIKey is WSQNKDQGGCZGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3S/c1-5-2-6(11)7(3-8(5)18)17-4-15-9(16-17)10(12,13)14/h2-4,18H,1H3.
What are the key properties of 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol has a molecular weight of 293.70 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is sourced from PubChem (CID 42633762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).