5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine

C14H19ClN4 — CID 106870834

IUPAC5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine
SMILESCc1ccc(Cn2nnc(N)c2C(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H19ClN4/c1-9-5-6-10(11(15)7-9)8-19-12(14(2,3)4)13(16)17-18-19/h5-7H,8,16H2,1-4H3
InChIKeyDTRGYBDRHBYQGR-UHFFFAOYSA-N
MW278.79 g/mol
LogP3.17
Rot. Bonds2

About 5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine

5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine (PubChem CID 106870834) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine
PubChem CID106870834
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine
SMILESCc1ccc(Cn2nnc(N)c2C(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H19ClN4/c1-9-5-6-10(11(15)7-9)8-19-12(14(2,3)4)13(16)17-18-19/h5-7H,8,16H2,1-4H3
InChIKeyDTRGYBDRHBYQGR-UHFFFAOYSA-N
XLogP3.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine
CID 114862366
5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine
CID 112654981
5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 94943413
5-tert-butyl-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-amine
CID 79537113
5-tert-butyl-1-[(2-ethoxyphenyl)methyl]triazol-4-amine
CID 79547915
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine
CID 79542486
5-tert-butyl-1-(pyrazin-2-ylmethyl)triazol-4-amine
CID 79542874
methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 106869336
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
(2-chloro-4-methylphenyl)methylhydrazine
CID 106860884
1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine
CID 106869740
1-[2-(4-amino-5-tert-butyltriazol-1-yl)ethyl]pyridin-2-one
CID 82907369

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine (CID 106870834) is 5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine is Cc1ccc(Cn2nnc(N)c2C(C)(C)C)c(Cl)c1.
What is the InChIKey of 5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine?
The InChIKey is DTRGYBDRHBYQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-9-5-6-10(11(15)7-9)8-19-12(14(2,3)4)13(16)17-18-19/h5-7H,8,16H2,1-4H3.
What are the key properties of 5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine?
5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine has a molecular weight of 278.79 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine is sourced from PubChem (CID 106870834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).