1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile

C12H4F3N5S — CID 94962586

IUPAC1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1F
InChIInChI=1S/C12H4F3N5S/c13-7-2-1-6(9(14)10(7)15)11-8(5-16)18-19-20(11)12-17-3-4-21-12/h1-4H
InChIKeyQSHRQBAZCPENFK-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.68
Rot. Bonds2

About 1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile

1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile (PubChem CID 94962586) has the molecular formula C12H4F3N5S and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile
PubChem CID94962586
Molecular FormulaC12H4F3N5S
Molecular Weight307.26 g/mol
Exact Mass307.01
IUPAC Name1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1F
InChIInChI=1S/C12H4F3N5S/c13-7-2-1-6(9(14)10(7)15)11-8(5-16)18-19-20(11)12-17-3-4-21-12/h1-4H
InChIKeyQSHRQBAZCPENFK-UHFFFAOYSA-N
XLogP2.68
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82220819
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82220860
[5-(2-fluorophenyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 82220821
5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220746
5-pyridin-4-yl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220879
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220814
1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile
CID 94940131
5-(4-chlorophenyl)-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196524
[5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220928
1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82198391
5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 94937979
[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 94962604

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile (CID 94962586) is 1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile is N#Cc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1F.
What is the InChIKey of 1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile?
The InChIKey is QSHRQBAZCPENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F3N5S/c13-7-2-1-6(9(14)10(7)15)11-8(5-16)18-19-20(11)12-17-3-4-21-12/h1-4H.
What are the key properties of 1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile?
1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile has a molecular weight of 307.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)-5-(2,3,4-trifluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94962586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).