3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one

C9H13N3O — CID 126953724

IUPAC3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CC2)n1CC1CC1
InChIInChI=1S/C9H13N3O/c13-9-11-10-8(7-3-4-7)12(9)5-6-1-2-6/h6-7H,1-5H2,(H,11,13)
InChIKeyLPPDIGZWYGGLEV-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.86
Rot. Bonds3

About 3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one

3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 126953724) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID126953724
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CC2)n1CC1CC1
InChIInChI=1S/C9H13N3O/c13-9-11-10-8(7-3-4-7)12(9)5-6-1-2-6/h6-7H,1-5H2,(H,11,13)
InChIKeyLPPDIGZWYGGLEV-UHFFFAOYSA-N
XLogP0.86
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one (CID 126953724) is 3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CC2)n1CC1CC1.
What is the InChIKey of 3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is LPPDIGZWYGGLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c13-9-11-10-8(7-3-4-7)12(9)5-6-1-2-6/h6-7H,1-5H2,(H,11,13).
What are the key properties of 3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one?
3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 179.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126953724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).