4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline

C12H16N4 — CID 62694681

IUPAC4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline
SMILESCCCn1cnnc1-c1cc(C)ccc1N
InChIInChI=1S/C12H16N4/c1-3-6-16-8-14-15-12(16)10-7-9(2)4-5-11(10)13/h4-5,7-8H,3,6,13H2,1-2H3
InChIKeyWBVZUJOKXSEUBM-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.25
Rot. Bonds3

About 4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline

4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline (PubChem CID 62694681) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline
PubChem CID62694681
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline
SMILESCCCn1cnnc1-c1cc(C)ccc1N
InChIInChI=1S/C12H16N4/c1-3-6-16-8-14-15-12(16)10-7-9(2)4-5-11(10)13/h4-5,7-8H,3,6,13H2,1-2H3
InChIKeyWBVZUJOKXSEUBM-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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

5-methyl-3-(4-propyl-1,2,4-triazol-3-yl)thiophen-2-amine
CID 63619258
2-fluoro-5-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 62694499
3-(2,5-difluorophenyl)-4-propyl-1,2,4-triazole
CID 115395120
3-(3-chloro-5-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395140
3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 63724131
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
CID 55107302
3-(2-ethyl-5-methylpyrazol-3-yl)-4-propyl-1,2,4-triazole
CID 115394935
4-(4-propyl-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-amine
CID 62808225
3-(3-methyl-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 113301331
3-(3-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115395003
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline
CID 63112611
4-methyl-2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 82474811

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline (CID 62694681) is 4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline is CCCn1cnnc1-c1cc(C)ccc1N.
What is the InChIKey of 4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is WBVZUJOKXSEUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-3-6-16-8-14-15-12(16)10-7-9(2)4-5-11(10)13/h4-5,7-8H,3,6,13H2,1-2H3.
What are the key properties of 4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline?
4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 216.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-propyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62694681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).