N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine

C12H16N4 — CID 115880292

IUPACN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
SMILESCC(NCc1ncn(C)n1)c1ccccc1
InChIInChI=1S/C12H16N4/c1-10(11-6-4-3-5-7-11)13-8-12-14-9-16(2)15-12/h3-7,9-10,13H,8H2,1-2H3
InChIKeyAWPCFFFTUSWMFG-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.67
Rot. Bonds4

About N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine (PubChem CID 115880292) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
PubChem CID115880292
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
SMILESCC(NCc1ncn(C)n1)c1ccccc1
InChIInChI=1S/C12H16N4/c1-10(11-6-4-3-5-7-11)13-8-12-14-9-16(2)15-12/h3-7,9-10,13H,8H2,1-2H3
InChIKeyAWPCFFFTUSWMFG-UHFFFAOYSA-N
XLogP1.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-phenylethyl]-3-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]urea;dihydrochloride
CID 168290234
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 9903932
N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 11957302
5-Methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 585531
N-((5-(3,5-difluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclopentanamine
CID 45273672
5-Ethyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3836565
2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine
CID 51039753
3,5-Dimethyl-7-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
CID 135911799
7-Methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135911800
4-Benzyl-3-(2-methylpropyl)-1,2,4-triazole
CID 155527338
US11433053, Example 14
CID 148336466
US11845767, Example 288
CID 170795387

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine?
The IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine (CID 115880292) is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine.
What is the SMILES notation for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine?
The canonical SMILES for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine is CC(NCc1ncn(C)n1)c1ccccc1.
What is the InChIKey of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine?
The InChIKey is AWPCFFFTUSWMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-10(11-6-4-3-5-7-11)13-8-12-14-9-16(2)15-12/h3-7,9-10,13H,8H2,1-2H3.
What are the key properties of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine?
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine is sourced from PubChem (CID 115880292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).