2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one

C10H13N3O — CID 126953732

IUPAC2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one
SMILESCC#CCn1nc(C2CC2)n(C)c1=O
InChIInChI=1S/C10H13N3O/c1-3-4-7-13-10(14)12(2)9(11-13)8-5-6-8/h8H,5-7H2,1-2H3
InChIKeyIXKKXUXUWGEUSB-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.48
Rot. Bonds2

About 2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one

2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one (PubChem CID 126953732) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one
PubChem CID126953732
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one
SMILESCC#CCn1nc(C2CC2)n(C)c1=O
InChIInChI=1S/C10H13N3O/c1-3-4-7-13-10(14)12(2)9(11-13)8-5-6-8/h8H,5-7H2,1-2H3
InChIKeyIXKKXUXUWGEUSB-UHFFFAOYSA-N
XLogP0.48
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropylmethyl)-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953631
1-(cyclopropylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953639
3-cyclopropyl-1-(2,2-difluoroethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953727
3-cyclopropyl-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 18737987
4,5-Dicyclopropyl-2-ethyl-1,2,4-triazol-3-one
CID 20731862
5-Cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one
CID 20731876
5-Cyclopropyl-2-methyl-4-propyl-1,2,4-triazol-3-one
CID 22091023
4-(cyclopropylmethyl)-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 22973885
4-(Cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22973887
5-Cyclopropyl-4-(cyclopropylmethyl)-2-methyl-1,2,4-triazol-3-one
CID 22973899
2-Ethyl-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 132131482
5-Butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one
CID 147265829

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one (CID 126953732) is 2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one is CC#CCn1nc(C2CC2)n(C)c1=O.
What is the InChIKey of 2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one?
The InChIKey is IXKKXUXUWGEUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-3-4-7-13-10(14)12(2)9(11-13)8-5-6-8/h8H,5-7H2,1-2H3.
What are the key properties of 2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one?
2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one has a molecular weight of 191.23 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-5-cyclopropyl-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).