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

C9H16N4O2 — CID 102655124

IUPAC3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C9H16N4O2/c1-2-3-13-8(11-12-9(13)15)7-4-6(14)5-10-7/h6-7,10,14H,2-5H2,1H3,(H,12,15)/t6-,7+/m1/s1
InChIKeyHGELQFPBMKDFKC-RQJHMYQMSA-N
MW212.25 g/mol
LogP-0.62
Rot. Bonds3

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

3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 102655124) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID102655124
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O
InChIInChI=1S/C9H16N4O2/c1-2-3-13-8(11-12-9(13)15)7-4-6(14)5-10-7/h6-7,10,14H,2-5H2,1H3,(H,12,15)/t6-,7+/m1/s1
InChIKeyHGELQFPBMKDFKC-RQJHMYQMSA-N
XLogP-0.62
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655126
3-(hydroxymethyl)-4-[1-(methylamino)pentan-2-yl]-1H-1,2,4-triazol-5-one
CID 129015760
(2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide
CID 172920503
3-(1-aminobutyl)-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 102654985
4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655115
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102655116
4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655119
4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655121
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102655122
4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655125
4-cyclobutyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655127
4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655131

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one (CID 102655124) is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c([C@@H]2C[C@@H](O)CN2)n[nH]c1=O.
What is the InChIKey of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is HGELQFPBMKDFKC-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-2-3-13-8(11-12-9(13)15)7-4-6(14)5-10-7/h6-7,10,14H,2-5H2,1H3,(H,12,15)/t6-,7+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 212.25 g/mol, XLogP of -0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).