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

C15H22N4 — CID 80681237

IUPAC1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCC(NCCc1ncn(C)n1)c1ccc(C)cc1
InChIInChI=1S/C15H22N4/c1-4-14(13-7-5-12(2)6-8-13)16-10-9-15-17-11-19(3)18-15/h5-8,11,14,16H,4,9-10H2,1-3H3
InChIKeyQEHJHQALAJLNFN-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.41
Rot. Bonds6

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

1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 80681237) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID80681237
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCC(NCCc1ncn(C)n1)c1ccc(C)cc1
InChIInChI=1S/C15H22N4/c1-4-14(13-7-5-12(2)6-8-13)16-10-9-15-17-11-19(3)18-15/h5-8,11,14,16H,4,9-10H2,1-3H3
InChIKeyQEHJHQALAJLNFN-UHFFFAOYSA-N
XLogP2.41
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of 1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 80681237) is 1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for 1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for 1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCC(NCCc1ncn(C)n1)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is QEHJHQALAJLNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-4-14(13-7-5-12(2)6-8-13)16-10-9-15-17-11-19(3)18-15/h5-8,11,14,16H,4,9-10H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 258.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 80681237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).