4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one

C12H19N3O — CID 95126083

IUPAC4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one
SMILESCC1(C)C[C@@H]1c1n[nH]c(=O)n1C1CCCC1
InChIInChI=1S/C12H19N3O/c1-12(2)7-9(12)10-13-14-11(16)15(10)8-5-3-4-6-8/h8-9H,3-7H2,1-2H3,(H,14,16)/t9-/m1/s1
InChIKeyOFOCHUNYLMYIHP-SECBINFHSA-N
MW221.30 g/mol
LogP2.20
Rot. Bonds2

About 4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one

4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one (PubChem CID 95126083) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one
PubChem CID95126083
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one
SMILESCC1(C)C[C@@H]1c1n[nH]c(=O)n1C1CCCC1
InChIInChI=1S/C12H19N3O/c1-12(2)7-9(12)10-13-14-11(16)15(10)8-5-3-4-6-8/h8-9H,3-7H2,1-2H3,(H,14,16)/t9-/m1/s1
InChIKeyOFOCHUNYLMYIHP-SECBINFHSA-N
XLogP2.20
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one (CID 95126083) is 4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one is CC1(C)C[C@@H]1c1n[nH]c(=O)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one?
The InChIKey is OFOCHUNYLMYIHP-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(2)7-9(12)10-13-14-11(16)15(10)8-5-3-4-6-8/h8-9H,3-7H2,1-2H3,(H,14,16)/t9-/m1/s1.
What are the key properties of 4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one?
4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one has a molecular weight of 221.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95126083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).