1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine

C12H15ClN4 — CID 55019460

IUPAC1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(Cl)c1)n1cncn1
InChIInChI=1S/C12H15ClN4/c1-2-11(14)12(17-8-15-7-16-17)9-4-3-5-10(13)6-9/h3-8,11-12H,2,14H2,1H3
InChIKeyYZWURONYXIDQTC-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.26
Rot. Bonds4

About 1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine

1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine (PubChem CID 55019460) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
PubChem CID55019460
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(Cl)c1)n1cncn1
InChIInChI=1S/C12H15ClN4/c1-2-11(14)12(17-8-15-7-16-17)9-4-3-5-10(13)6-9/h3-8,11-12H,2,14H2,1H3
InChIKeyYZWURONYXIDQTC-UHFFFAOYSA-N
XLogP2.26
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
CID 55018404
1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine
CID 66393212
1-(2-ethyl-1-phenylbutyl)-1,2,4-triazole
CID 140995716
1-(3-chlorophenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987402
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine
CID 65319355
1-(3-chlorophenyl)-1-(2,4-dimethylpiperidin-1-yl)butan-2-amine
CID 62330118
1-(3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 64786047
1-(3-chlorophenoxy)-1-(3-chlorophenyl)butan-2-amine
CID 63457460
3-[1-[2-amino-1-(3-chlorophenyl)butyl]pyrrolidin-2-yl]propan-1-ol
CID 62469479
5-(3-chlorophenyl)nonane-3,7-diamine
CID 170889684
1-(3-chlorophenyl)-1-(4-ethylpiperidin-1-yl)propan-2-amine
CID 55019889
1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile
CID 62952201

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine (CID 55019460) is 1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine is CCC(N)C(c1cccc(Cl)c1)n1cncn1.
What is the InChIKey of 1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine?
The InChIKey is YZWURONYXIDQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-2-11(14)12(17-8-15-7-16-17)9-4-3-5-10(13)6-9/h3-8,11-12H,2,14H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine?
1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine has a molecular weight of 250.73 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine is sourced from PubChem (CID 55019460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).