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

C11H12Cl2N4O — CID 81479900

IUPAC3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(N)c1n[nH]c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N4O/c1-11(2,14)9-15-16-10(18)17(9)6-3-4-7(12)8(13)5-6/h3-5H,14H2,1-2H3,(H,16,18)
InChIKeyKSPXJSIQGCJLRQ-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.06
Rot. Bonds2

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

3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 81479900) has the molecular formula C11H12Cl2N4O and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID81479900
Molecular FormulaC11H12Cl2N4O
Molecular Weight287.15 g/mol
Exact Mass286.04
IUPAC Name3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(N)c1n[nH]c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N4O/c1-11(2,14)9-15-16-10(18)17(9)6-3-4-7(12)8(13)5-6/h3-5H,14H2,1-2H3,(H,16,18)
InChIKeyKSPXJSIQGCJLRQ-UHFFFAOYSA-N
XLogP2.06
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.06
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-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one (CID 81479900) is 3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one is CC(C)(N)c1n[nH]c(=O)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is KSPXJSIQGCJLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4O/c1-11(2,14)9-15-16-10(18)17(9)6-3-4-7(12)8(13)5-6/h3-5H,14H2,1-2H3,(H,16,18).
What are the key properties of 3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one?
3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 287.15 g/mol, XLogP of 2.06, 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-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81479900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).