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

C13H18N4 — CID 103882358

IUPAC1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1ccccc1C(C)NCc1ncn(C)n1
InChIInChI=1S/C13H18N4/c1-10-6-4-5-7-12(10)11(2)14-8-13-15-9-17(3)16-13/h4-7,9,11,14H,8H2,1-3H3
InChIKeyFFEDEEIBVIUZMV-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.97
Rot. Bonds4

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

1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 103882358) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID103882358
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1ccccc1C(C)NCc1ncn(C)n1
InChIInChI=1S/C13H18N4/c1-10-6-4-5-7-12(10)11(2)14-8-13-15-9-17(3)16-13/h4-7,9,11,14H,8H2,1-3H3
InChIKeyFFEDEEIBVIUZMV-UHFFFAOYSA-N
XLogP1.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.97
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
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
4-Benzyl-3-(2-methylpropyl)-1,2,4-triazole
CID 155527338
US11433053, Example 14
CID 148336466
3-(1-benzyl-1H-1,2,4-triazol-3-yl)morpholine
CID 110209429
1-(2-Methylbenzyl)-1H-1,2,4-triazol-3-amine
CID 7019337
1-[(3,4-Difluorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 45832007
4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxamide
CID 51084744
1-[Cyclopentyl(phenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 51089449
1-[Cyclopentyl(phenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51089450
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 53499041

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 103882358) is 1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is Cc1ccccc1C(C)NCc1ncn(C)n1.
What is the InChIKey of 1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is FFEDEEIBVIUZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10-6-4-5-7-12(10)11(2)14-8-13-15-9-17(3)16-13/h4-7,9,11,14H,8H2,1-3H3.
What are the key properties of 1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 230.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 103882358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).