N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine

C21H27N5 — CID 125114510

IUPACN-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
SMILESCNCCCNCc1nn(Cc2cccc(C)c2)nc1-c1ccccc1
InChIInChI=1S/C21H27N5/c1-17-8-6-9-18(14-17)16-26-24-20(15-23-13-7-12-22-2)21(25-26)19-10-4-3-5-11-19/h3-6,8-11,14,22-23H,7,12-13,15-16H2,1-2H3
InChIKeyMTJYWUSZJWPVIT-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.00
Rot. Bonds9

About N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine

N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine (PubChem CID 125114510) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
PubChem CID125114510
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC NameN-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
SMILESCNCCCNCc1nn(Cc2cccc(C)c2)nc1-c1ccccc1
InChIInChI=1S/C21H27N5/c1-17-8-6-9-18(14-17)16-26-24-20(15-23-13-7-12-22-2)21(25-26)19-10-4-3-5-11-19/h3-6,8-11,14,22-23H,7,12-13,15-16H2,1-2H3
InChIKeyMTJYWUSZJWPVIT-UHFFFAOYSA-N
XLogP3.00
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.00
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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Related Compounds

5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124800402
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124800161
N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114768
(2S)-1-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124801639
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 125115087
2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 125115155
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323
5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 124797324
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine
CID 125114753
2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine (CID 125114510) is N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine is CNCCCNCc1nn(Cc2cccc(C)c2)nc1-c1ccccc1.
What is the InChIKey of N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?
The InChIKey is MTJYWUSZJWPVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-17-8-6-9-18(14-17)16-26-24-20(15-23-13-7-12-22-2)21(25-26)19-10-4-3-5-11-19/h3-6,8-11,14,22-23H,7,12-13,15-16H2,1-2H3.
What are the key properties of N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine?
N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine has a molecular weight of 349.48 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 125114510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).