2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine

C12H15ClN4 — CID 162403535

IUPAC2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)c1nc(N)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H15ClN4/c1-8(2)11-15-12(14)17(16-11)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H2,14,15,16)
InChIKeyLQBQTXNUHONPIA-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.69
Rot. Bonds3

About 2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine

2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 162403535) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID162403535
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)c1nc(N)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H15ClN4/c1-8(2)11-15-12(14)17(16-11)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H2,14,15,16)
InChIKeyLQBQTXNUHONPIA-UHFFFAOYSA-N
XLogP2.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-1,2,4-Triazole-1-carbothioamide, 5-amino-3-(4-chlorophenyl)-N-methyl-
CID 3074943
3-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 747958
5-(2-chlorophenyl)-4H-1,2,4-triazol-3-amine
CID 5064432
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
N-(2,6-dichlorobenzyl)-1-propyl-1H-tetrazol-5-amine
CID 2964092
N-(2-chlorobenzyl)-1-propyl-1H-tetrazol-5-amine
CID 4725625
3,5-Bis(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 11659479
N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine
CID 130429242
5-(2-chlorophenyl)-1H-1,2,4-triazole
CID 7131177
N-(2-chloro-6-fluorobenzyl)-N-(1-propyl-1H-tetraazol-5-yl)amine
CID 2964093
3-(2-Chlorophenyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 44448687
4-[(2-Chlorophenyl)methyl]-5-phenyl-1,2,4-triazol-3-amine
CID 118726301

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine (CID 162403535) is 2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine is CC(C)c1nc(N)n(Cc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is LQBQTXNUHONPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-8(2)11-15-12(14)17(16-11)7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine?
2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 250.73 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 162403535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).