4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one

C10H18N4O — CID 81481762

IUPAC4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(C2CCCN2)n[nH]c1=O
InChIInChI=1S/C10H18N4O/c1-2-3-7-14-9(12-13-10(14)15)8-5-4-6-11-8/h8,11H,2-7H2,1H3,(H,13,15)
InChIKeyYUSDAEWXLMJTBM-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.80
Rot. Bonds4

About 4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one

4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81481762) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81481762
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(C2CCCN2)n[nH]c1=O
InChIInChI=1S/C10H18N4O/c1-2-3-7-14-9(12-13-10(14)15)8-5-4-6-11-8/h8,11H,2-7H2,1H3,(H,13,15)
InChIKeyYUSDAEWXLMJTBM-UHFFFAOYSA-N
XLogP0.80
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one (CID 81481762) is 4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is CCCCn1c(C2CCCN2)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is YUSDAEWXLMJTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O/c1-2-3-7-14-9(12-13-10(14)15)8-5-4-6-11-8/h8,11H,2-7H2,1H3,(H,13,15).
What are the key properties of 4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one?
4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 210.28 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81481762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).