4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one

C9H15N3O — CID 22973887

IUPAC4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCc1nn(C)c(=O)n1CC1CC1
InChIInChI=1S/C9H15N3O/c1-3-8-10-11(2)9(13)12(8)6-7-4-5-7/h7H,3-6H2,1-2H3
InChIKeyYJXCUUWRSJDRRA-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.55
Rot. Bonds3

About 4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one

4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 22973887) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID22973887
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCc1nn(C)c(=O)n1CC1CC1
InChIInChI=1S/C9H15N3O/c1-3-8-10-11(2)9(13)12(8)6-7-4-5-7/h7H,3-6H2,1-2H3
InChIKeyYJXCUUWRSJDRRA-UHFFFAOYSA-N
XLogP0.55
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one (CID 22973887) is 4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one is CCc1nn(C)c(=O)n1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is YJXCUUWRSJDRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-3-8-10-11(2)9(13)12(8)6-7-4-5-7/h7H,3-6H2,1-2H3.
What are the key properties of 4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one?
4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 181.24 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 22973887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).