4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one

C10H18N4O2 — CID 102655119

IUPAC4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C10H18N4O2/c1-2-3-4-14-9(12-13-10(14)16)8-5-7(15)6-11-8/h7-8,11,15H,2-6H2,1H3,(H,13,16)/t7-,8+/m1/s1
InChIKeyCXRFIUDHHLORAU-SFYZADRCSA-N
MW226.28 g/mol
LogP-0.23
Rot. Bonds4

About 4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one

4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one (PubChem CID 102655119) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
PubChem CID102655119
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C10H18N4O2/c1-2-3-4-14-9(12-13-10(14)16)8-5-7(15)6-11-8/h7-8,11,15H,2-6H2,1H3,(H,13,16)/t7-,8+/m1/s1
InChIKeyCXRFIUDHHLORAU-SFYZADRCSA-N
XLogP-0.23
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one (CID 102655119) is 4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one is CCCCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is CXRFIUDHHLORAU-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-2-3-4-14-9(12-13-10(14)16)8-5-7(15)6-11-8/h7-8,11,15H,2-6H2,1H3,(H,13,16)/t7-,8+/m1/s1.
What are the key properties of 4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 226.28 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).