1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine

C15H21ClN4 — CID 104999957

IUPAC1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCc1ccc(C(N)Cc2ncnn2CC(C)C)cc1Cl
InChIInChI=1S/C15H21ClN4/c1-10(2)8-20-15(18-9-19-20)7-14(17)12-5-4-11(3)13(16)6-12/h4-6,9-10,14H,7-8,17H2,1-3H3
InChIKeyQQXRDQJBLQOSPV-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.14
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine

1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 104999957) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID104999957
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCc1ccc(C(N)Cc2ncnn2CC(C)C)cc1Cl
InChIInChI=1S/C15H21ClN4/c1-10(2)8-20-15(18-9-19-20)7-14(17)12-5-4-11(3)13(16)6-12/h4-6,9-10,14H,7-8,17H2,1-3H3
InChIKeyQQXRDQJBLQOSPV-UHFFFAOYSA-N
XLogP3.14
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 82809313
1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 103216914
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79441588
1-(3-bromo-4-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115566519
1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003241
1-(3,5-dimethylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105001811
(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171223999
1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 105160739
1-(6-methoxypyridazin-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 103373872
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 105000137
1-(3-chloro-4-methylphenyl)-5-methylhexan-1-amine
CID 105028693
2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79437922

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine (CID 104999957) is 1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine is Cc1ccc(C(N)Cc2ncnn2CC(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is QQXRDQJBLQOSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-10(2)8-20-15(18-9-19-20)7-14(17)12-5-4-11(3)13(16)6-12/h4-6,9-10,14H,7-8,17H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 292.81 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 104999957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).