4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one

C9H13N3O — CID 18737973

IUPAC4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CC2)n(C2CC2)c1=O
InChIInChI=1S/C9H13N3O/c1-11-9(13)12(7-4-5-7)8(10-11)6-2-3-6/h6-7H,2-5H2,1H3
InChIKeyCGIIKIAIWUPLFD-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.79
Rot. Bonds2

About 4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one

4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 18737973) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one
PubChem CID18737973
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CC2)n(C2CC2)c1=O
InChIInChI=1S/C9H13N3O/c1-11-9(13)12(7-4-5-7)8(10-11)6-2-3-6/h6-7H,2-5H2,1H3
InChIKeyCGIIKIAIWUPLFD-UHFFFAOYSA-N
XLogP0.79
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclopropylmethyl)-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953631
4-cyclopropyl-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 18737975
4-Cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one
CID 18737977
3-cyclopropyl-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 18737987
2,4,5-Tri(propan-2-yl)-1,2,4-triazol-3-one
CID 20577288
4,5-Dicyclopropyl-2-ethyl-1,2,4-triazol-3-one
CID 20731862
4-Cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one
CID 20731868
5-Cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one
CID 20731876
2-Methyl-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 22091019
2-Methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one
CID 22091021
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

Frequently Asked Questions

What is the IUPAC name of 4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one (CID 18737973) is 4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CC2)n(C2CC2)c1=O.
What is the InChIKey of 4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is CGIIKIAIWUPLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-11-9(13)12(7-4-5-7)8(10-11)6-2-3-6/h6-7H,2-5H2,1H3.
What are the key properties of 4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one?
4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 179.22 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyclopropyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 18737973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).