3-methyl-4-propyl-1H-1,2,4-triazol-5-one

C6H11N3O — CID 54528354

IUPAC3-methyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C)n[nH]c1=O
InChIInChI=1S/C6H11N3O/c1-3-4-9-5(2)7-8-6(9)10/h3-4H2,1-2H3,(H,8,10)
InChIKeyYUSQPSDKOPKDNY-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.29
Rot. Bonds2

About 3-methyl-4-propyl-1H-1,2,4-triazol-5-one

3-methyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 54528354) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-methyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID54528354
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name3-methyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C)n[nH]c1=O
InChIInChI=1S/C6H11N3O/c1-3-4-9-5(2)7-8-6(9)10/h3-4H2,1-2H3,(H,8,10)
InChIKeyYUSQPSDKOPKDNY-UHFFFAOYSA-N
XLogP0.29
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-propyl-1H-1,2,4-triazol-5-one (CID 54528354) is 3-methyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(C)n[nH]c1=O.
What is the InChIKey of 3-methyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is YUSQPSDKOPKDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-3-4-9-5(2)7-8-6(9)10/h3-4H2,1-2H3,(H,8,10).
What are the key properties of 3-methyl-4-propyl-1H-1,2,4-triazol-5-one?
3-methyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 141.17 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 54528354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).