2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline

C12H16N4 — CID 62722847

IUPAC2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCc1nc(Cc2ccccc2N)n(C)n1
InChIInChI=1S/C12H16N4/c1-3-11-14-12(16(2)15-11)8-9-6-4-5-7-10(9)13/h4-7H,3,8,13H2,1-2H3
InChIKeyYKVVBUAULOBTMV-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.55
Rot. Bonds3

About 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline

2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 62722847) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID62722847
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCc1nc(Cc2ccccc2N)n(C)n1
InChIInChI=1S/C12H16N4/c1-3-11-14-12(16(2)15-11)8-9-6-4-5-7-10(9)13/h4-7H,3,8,13H2,1-2H3
InChIKeyYKVVBUAULOBTMV-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62536890
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62693867
3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline
CID 166843859
2-[(1-ethylbenzimidazol-2-yl)methyl]aniline
CID 62535348
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-fluoroaniline
CID 62722488
ethane;2-ethylaniline
CID 90841248
2-ethylaniline;propane
CID 143529464
2-[(4-ethylphenyl)methyl]aniline
CID 11572028
2-[5-[(2-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96662808
5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597117
3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole
CID 82486920
6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)hexan-1-amine
CID 62722491

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 62722847) is 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline is CCc1nc(Cc2ccccc2N)n(C)n1.
What is the InChIKey of 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is YKVVBUAULOBTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-3-11-14-12(16(2)15-11)8-9-6-4-5-7-10(9)13/h4-7H,3,8,13H2,1-2H3.
What are the key properties of 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 216.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 62722847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).