2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine

C14H20N4 — CID 61346525

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(C(N)C(C)n2nc(C)nc2C)cc1
InChIInChI=1S/C14H20N4/c1-9-5-7-13(8-6-9)14(15)10(2)18-12(4)16-11(3)17-18/h5-8,10,14H,15H2,1-4H3
InChIKeyKHWHERBWOIGTKO-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.46
Rot. Bonds3

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine (PubChem CID 61346525) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine
PubChem CID61346525
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(C(N)C(C)n2nc(C)nc2C)cc1
InChIInChI=1S/C14H20N4/c1-9-5-7-13(8-6-9)14(15)10(2)18-12(4)16-11(3)17-18/h5-8,10,14H,15H2,1-4H3
InChIKeyKHWHERBWOIGTKO-UHFFFAOYSA-N
XLogP2.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine (CID 61346525) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine is Cc1ccc(C(N)C(C)n2nc(C)nc2C)cc1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine?
The InChIKey is KHWHERBWOIGTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-9-5-7-13(8-6-9)14(15)10(2)18-12(4)16-11(3)17-18/h5-8,10,14H,15H2,1-4H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine has a molecular weight of 244.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 61346525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).