N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine

C13H19N5 — CID 113410140

IUPACN-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine
SMILESCNCCCNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H19N5/c1-14-8-5-9-15-10-12-11-16-18(17-12)13-6-3-2-4-7-13/h2-4,6-7,11,14-15H,5,8-10H2,1H3
InChIKeyFPKHGNWEPYOTHT-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.97
Rot. Bonds7

About N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine

N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine (PubChem CID 113410140) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine
PubChem CID113410140
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC NameN-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine
SMILESCNCCCNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H19N5/c1-14-8-5-9-15-10-12-11-16-18(17-12)13-6-3-2-4-7-13/h2-4,6-7,11,14-15H,5,8-10H2,1H3
InChIKeyFPKHGNWEPYOTHT-UHFFFAOYSA-N
XLogP0.97
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine (CID 113410140) is N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine is CNCCCNCc1cnn(-c2ccccc2)n1.
What is the InChIKey of N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine?
The InChIKey is FPKHGNWEPYOTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-14-8-5-9-15-10-12-11-16-18(17-12)13-6-3-2-4-7-13/h2-4,6-7,11,14-15H,5,8-10H2,1H3.
What are the key properties of N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine?
N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine has a molecular weight of 245.33 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 113410140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).