5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile

C14H15ClN4 — CID 82195201

IUPAC5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile
SMILESCc1cc(Cl)ccc1-n1nnc(C#N)c1C(C)(C)C
InChIInChI=1S/C14H15ClN4/c1-9-7-10(15)5-6-12(9)19-13(14(2,3)4)11(8-16)17-18-19/h5-7H,1-4H3
InChIKeyJWNQNNNCJOGGRI-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.40
Rot. Bonds1

About 5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile

5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile (PubChem CID 82195201) has the molecular formula C14H15ClN4 and a molecular weight of 274.75 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile
PubChem CID82195201
Molecular FormulaC14H15ClN4
Molecular Weight274.75 g/mol
Exact Mass274.10
IUPAC Name5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile
SMILESCc1cc(Cl)ccc1-n1nnc(C#N)c1C(C)(C)C
InChIInChI=1S/C14H15ClN4/c1-9-7-10(15)5-6-12(9)19-13(14(2,3)4)11(8-16)17-18-19/h5-7H,1-4H3
InChIKeyJWNQNNNCJOGGRI-UHFFFAOYSA-N
XLogP3.40
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile (CID 82195201) is 5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile is Cc1cc(Cl)ccc1-n1nnc(C#N)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile?
The InChIKey is JWNQNNNCJOGGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-9-7-10(15)5-6-12(9)19-13(14(2,3)4)11(8-16)17-18-19/h5-7H,1-4H3.
What are the key properties of 5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile?
5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile has a molecular weight of 274.75 g/mol, XLogP of 3.40, 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-(4-chloro-2-methylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82195201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).