3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

C7H12N4O — CID 131182133

IUPAC3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCC(CN)C(=O)c1nncn1C
InChIInChI=1S/C7H12N4O/c1-5(3-8)6(12)7-10-9-4-11(7)2/h4-5H,3,8H2,1-2H3
InChIKeyCMNDVQNLIVVFPO-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.41
Rot. Bonds3

About 3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 131182133) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID131182133
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCC(CN)C(=O)c1nncn1C
InChIInChI=1S/C7H12N4O/c1-5(3-8)6(12)7-10-9-4-11(7)2/h4-5H,3,8H2,1-2H3
InChIKeyCMNDVQNLIVVFPO-UHFFFAOYSA-N
XLogP-0.41
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (CID 131182133) is 3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is CC(CN)C(=O)c1nncn1C.
What is the InChIKey of 3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is CMNDVQNLIVVFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-5(3-8)6(12)7-10-9-4-11(7)2/h4-5H,3,8H2,1-2H3.
What are the key properties of 3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 168.20 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 131182133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).