N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C14H20N4 — CID 64518197

IUPACN-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCc1ccc(C)c(CNCCCc2ncn[nH]2)c1
InChIInChI=1S/C14H20N4/c1-11-5-6-12(2)13(8-11)9-15-7-3-4-14-16-10-17-18-14/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H,16,17,18)
InChIKeyTWPZESHWLCOYPD-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.14
Rot. Bonds6

About N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64518197) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64518197
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCc1ccc(C)c(CNCCCc2ncn[nH]2)c1
InChIInChI=1S/C14H20N4/c1-11-5-6-12(2)13(8-11)9-15-7-3-4-14-16-10-17-18-14/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H,16,17,18)
InChIKeyTWPZESHWLCOYPD-UHFFFAOYSA-N
XLogP2.14
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518387
N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 91660690
2,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64531495
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548464
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547501
N-[(4-fluoro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545797
4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine
CID 106844225
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547915
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 104770064
N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64519754

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64518197) is N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is Cc1ccc(C)c(CNCCCc2ncn[nH]2)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is TWPZESHWLCOYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-11-5-6-12(2)13(8-11)9-15-7-3-4-14-16-10-17-18-14/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H,16,17,18).
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 244.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64518197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).