N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine

C13H16N4 — CID 62446621

IUPACN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
SMILESc1cc(CNC2CC2)cc(Cn2cncn2)c1
InChIInChI=1S/C13H16N4/c1-2-11(7-15-13-4-5-13)6-12(3-1)8-17-10-14-9-16-17/h1-3,6,9-10,13,15H,4-5,7-8H2
InChIKeyDASRETSSCJABOZ-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.58
Rot. Bonds5

About N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine

N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine (PubChem CID 62446621) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
PubChem CID62446621
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC NameN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
SMILESc1cc(CNC2CC2)cc(Cn2cncn2)c1
InChIInChI=1S/C13H16N4/c1-2-11(7-15-13-4-5-13)6-12(3-1)8-17-10-14-9-16-17/h1-3,6,9-10,13,15H,4-5,7-8H2
InChIKeyDASRETSSCJABOZ-UHFFFAOYSA-N
XLogP1.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine (CID 62446621) is N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine is c1cc(CNC2CC2)cc(Cn2cncn2)c1.
What is the InChIKey of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine?
The InChIKey is DASRETSSCJABOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-2-11(7-15-13-4-5-13)6-12(3-1)8-17-10-14-9-16-17/h1-3,6,9-10,13,15H,4-5,7-8H2.
What are the key properties of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine?
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine has a molecular weight of 228.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 62446621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).