1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one

C9H15N3O — CID 170572071

IUPAC1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one
SMILESCCC(=O)n1nc(C(C)C)nc1C
InChIInChI=1S/C9H15N3O/c1-5-8(13)12-7(4)10-9(11-12)6(2)3/h6H,5H2,1-4H3
InChIKeyJWTSCIQMYFTNTF-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.76
Rot. Bonds2

About 1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one

1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one (PubChem CID 170572071) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one
PubChem CID170572071
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one
SMILESCCC(=O)n1nc(C(C)C)nc1C
InChIInChI=1S/C9H15N3O/c1-5-8(13)12-7(4)10-9(11-12)6(2)3/h6H,5H2,1-4H3
InChIKeyJWTSCIQMYFTNTF-UHFFFAOYSA-N
XLogP1.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one (CID 170572071) is 1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one is CCC(=O)n1nc(C(C)C)nc1C.
What is the InChIKey of 1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is JWTSCIQMYFTNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-5-8(13)12-7(4)10-9(11-12)6(2)3/h6H,5H2,1-4H3.
What are the key properties of 1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one?
1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 181.24 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 170572071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).