5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile

C13H12Cl2N4 — CID 82196612

IUPAC5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
SMILESCC(C)(C)c1c(C#N)nnn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H12Cl2N4/c1-13(2,3)12-11(7-16)17-18-19(12)10-5-8(14)4-9(15)6-10/h4-6H,1-3H3
InChIKeyIUUJPIYYHIYDLM-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.74
Rot. Bonds1

About 5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile

5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile (PubChem CID 82196612) has the molecular formula C13H12Cl2N4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
PubChem CID82196612
Molecular FormulaC13H12Cl2N4
Molecular Weight295.17 g/mol
Exact Mass294.04
IUPAC Name5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
SMILESCC(C)(C)c1c(C#N)nnn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H12Cl2N4/c1-13(2,3)12-11(7-16)17-18-19(12)10-5-8(14)4-9(15)6-10/h4-6H,1-3H3
InChIKeyIUUJPIYYHIYDLM-UHFFFAOYSA-N
XLogP3.74
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1-(3,5-dimethylphenyl)triazole-4-carbonitrile
CID 82198704
5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile
CID 82195201
5-(5-tert-butyl-4-cyanotriazol-1-yl)-2-hydroxybenzoic acid
CID 82199263
5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile
CID 94939035
5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
CID 82195795
5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
CID 82195986
5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile
CID 94939957
5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 94943413
5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile
CID 82204314
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
CID 82209240
1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199546
1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonitrile
CID 82196284

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile (CID 82196612) is 5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile is CC(C)(C)c1c(C#N)nnn1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile?
The InChIKey is IUUJPIYYHIYDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4/c1-13(2,3)12-11(7-16)17-18-19(12)10-5-8(14)4-9(15)6-10/h4-6H,1-3H3.
What are the key properties of 5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile?
5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile has a molecular weight of 295.17 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82196612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).