1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine

C15H21ClN4 — CID 80680678

IUPAC1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine
SMILESCCCC(NCCc1ncn(C)n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN4/c1-3-4-14(12-5-7-13(16)8-6-12)17-10-9-15-18-11-20(2)19-15/h5-8,11,14,17H,3-4,9-10H2,1-2H3
InChIKeyBWURBFJSNFCSRM-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.14
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine

1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine (PubChem CID 80680678) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine
PubChem CID80680678
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine
SMILESCCCC(NCCc1ncn(C)n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN4/c1-3-4-14(12-5-7-13(16)8-6-12)17-10-9-15-18-11-20(2)19-15/h5-8,11,14,17H,3-4,9-10H2,1-2H3
InChIKeyBWURBFJSNFCSRM-UHFFFAOYSA-N
XLogP3.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine (CID 80680678) is 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine is CCCC(NCCc1ncn(C)n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine?
The InChIKey is BWURBFJSNFCSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-3-4-14(12-5-7-13(16)8-6-12)17-10-9-15-18-11-20(2)19-15/h5-8,11,14,17H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine?
1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine has a molecular weight of 292.81 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine is sourced from PubChem (CID 80680678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).