2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline

C12H16N4 — CID 61339107

IUPAC2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2ccc(N)c(C)c2)n[nH]1
InChIInChI=1S/C12H16N4/c1-3-4-11-14-12(16-15-11)9-5-6-10(13)8(2)7-9/h5-7H,3-4,13H2,1-2H3,(H,14,15,16)
InChIKeyLACSVFBJIWUYQF-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.31
Rot. Bonds3

About 2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline

2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 61339107) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID61339107
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2ccc(N)c(C)c2)n[nH]1
InChIInChI=1S/C12H16N4/c1-3-4-11-14-12(16-15-11)9-5-6-10(13)8(2)7-9/h5-7H,3-4,13H2,1-2H3,(H,14,15,16)
InChIKeyLACSVFBJIWUYQF-UHFFFAOYSA-N
XLogP2.31
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (CID 61339107) is 2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is CCCc1nc(-c2ccc(N)c(C)c2)n[nH]1.
What is the InChIKey of 2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is LACSVFBJIWUYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-3-4-11-14-12(16-15-11)9-5-6-10(13)8(2)7-9/h5-7H,3-4,13H2,1-2H3,(H,14,15,16).
What are the key properties of 2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 216.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61339107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).