3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one

C12H16N4O — CID 81481900

IUPAC3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1cccc(-n2c(C(C)(C)N)n[nH]c2=O)c1
InChIInChI=1S/C12H16N4O/c1-8-5-4-6-9(7-8)16-10(12(2,3)13)14-15-11(16)17/h4-7H,13H2,1-3H3,(H,15,17)
InChIKeyGCEFSTDXQASOCJ-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.06
Rot. Bonds2

About 3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one

3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 81481900) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID81481900
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1cccc(-n2c(C(C)(C)N)n[nH]c2=O)c1
InChIInChI=1S/C12H16N4O/c1-8-5-4-6-9(7-8)16-10(12(2,3)13)14-15-11(16)17/h4-7H,13H2,1-3H3,(H,15,17)
InChIKeyGCEFSTDXQASOCJ-UHFFFAOYSA-N
XLogP1.06
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one (CID 81481900) is 3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1cccc(-n2c(C(C)(C)N)n[nH]c2=O)c1.
What is the InChIKey of 3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GCEFSTDXQASOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-5-4-6-9(7-8)16-10(12(2,3)13)14-15-11(16)17/h4-7H,13H2,1-3H3,(H,15,17).
What are the key properties of 3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one?
3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 232.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropan-2-yl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81481900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).