[5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine

C14H19ClN4 — CID 82203357

IUPAC[5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
SMILESCC(C)(C)c1c(CN)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4/c1-14(2,3)13-12(8-16)17-18-19(13)9-10-4-6-11(15)7-5-10/h4-7H,8-9,16H2,1-3H3
InChIKeyQATGIIBBGZZJNR-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.74
Rot. Bonds3

About [5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine

[5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine (PubChem CID 82203357) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is [5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
PubChem CID82203357
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name[5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
SMILESCC(C)(C)c1c(CN)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4/c1-14(2,3)13-12(8-16)17-18-19(13)9-10-4-6-11(15)7-5-10/h4-7H,8-9,16H2,1-3H3
InChIKeyQATGIIBBGZZJNR-UHFFFAOYSA-N
XLogP2.74
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine
CID 82204281
[1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazol-4-yl]methanamine
CID 82203359
[5-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203355
[5-tert-butyl-1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209200
[1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 94943519
5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile
CID 82204314
(5-tert-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200264
[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine
CID 94945312
5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine
CID 114862366
[5-cyclopropyl-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203271
[5-[(E)-2-(4-chlorophenyl)ethenyl]-1-ethyltriazol-4-yl]methanamine
CID 82207512
[1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 94943700

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine?
The IUPAC name of [5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine (CID 82203357) is [5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine?
The canonical SMILES for [5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine is CC(C)(C)c1c(CN)nnn1Cc1ccc(Cl)cc1.
What is the InChIKey of [5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine?
The InChIKey is QATGIIBBGZZJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-14(2,3)13-12(8-16)17-18-19(13)9-10-4-6-11(15)7-5-10/h4-7H,8-9,16H2,1-3H3.
What are the key properties of [5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine?
[5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine has a molecular weight of 278.79 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 82203357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).