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

C12H16N4 — CID 105359607

IUPAC1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCc1cccc(Cn2cnc(C(C)N)n2)c1
InChIInChI=1S/C12H16N4/c1-9-4-3-5-11(6-9)7-16-8-14-12(15-16)10(2)13/h3-6,8,10H,7,13H2,1-2H3
InChIKeyQMGFCKDYNDNPTG-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.65
Rot. Bonds3

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

1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 105359607) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID105359607
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCc1cccc(Cn2cnc(C(C)N)n2)c1
InChIInChI=1S/C12H16N4/c1-9-4-3-5-11(6-9)7-16-8-14-12(15-16)10(2)13/h3-6,8,10H,7,13H2,1-2H3
InChIKeyQMGFCKDYNDNPTG-UHFFFAOYSA-N
XLogP1.65
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359676
1-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359722
[4-[[3-(1-aminoethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methanol
CID 105359663
1-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]ethanamine
CID 105359524
1-[1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359542
1-[1-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359649
1-[1-[(2,5-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359536
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22771727
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62729897
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
1-[(3-methylphenyl)methyl]pyrazol-4-amine
CID 7017120
(3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023712

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine (CID 105359607) is 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine is Cc1cccc(Cn2cnc(C(C)N)n2)c1.
What is the InChIKey of 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is QMGFCKDYNDNPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-9-4-3-5-11(6-9)7-16-8-14-12(15-16)10(2)13/h3-6,8,10H,7,13H2,1-2H3.
What are the key properties of 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine?
1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 105359607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).