5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile

C14H14Cl2N4 — CID 94943413

IUPAC5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile
SMILESCC(C)(C)c1c(C#N)nnn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4/c1-14(2,3)13-12(7-17)18-19-20(13)8-9-4-5-10(15)6-11(9)16/h4-6H,8H2,1-3H3
InChIKeyMWQBWLYXPGRVST-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.80
Rot. Bonds2

About 5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile

5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile (PubChem CID 94943413) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile
PubChem CID94943413
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile
SMILESCC(C)(C)c1c(C#N)nnn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4/c1-14(2,3)13-12(7-17)18-19-20(13)8-9-4-5-10(15)6-11(9)16/h4-6H,8H2,1-3H3
InChIKeyMWQBWLYXPGRVST-UHFFFAOYSA-N
XLogP3.80
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine
CID 114862366
5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine
CID 106870834
5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
CID 82196612
5-tert-butyl-1-propyltriazole-4-carbonitrile
CID 69382836
[1-[(2,4-dichlorophenyl)methyl]-5-ethyltriazol-4-yl]methanamine
CID 82203709
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772713
1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile
CID 17368193
N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193808
5-amino-1-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
CID 14662861
3-[(2,4-dichlorophenyl)methyl]-5H-pyrazolo[4,5-d]triazin-4-one
CID 137092226

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile (CID 94943413) is 5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile is CC(C)(C)c1c(C#N)nnn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile?
The InChIKey is MWQBWLYXPGRVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c1-14(2,3)13-12(7-17)18-19-20(13)8-9-4-5-10(15)6-11(9)16/h4-6H,8H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile?
5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile has a molecular weight of 309.20 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 94943413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).