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

C9H14N4O2 — CID 102655125

IUPAC4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H]2C[C@@H](O)CN2)n1C1CC1
InChIInChI=1S/C9H14N4O2/c14-6-3-7(10-4-6)8-11-12-9(15)13(8)5-1-2-5/h5-7,10,14H,1-4H2,(H,12,15)/t6-,7+/m1/s1
InChIKeyUSAPIPGUUPCEMA-RQJHMYQMSA-N
MW210.24 g/mol
LogP-0.70
Rot. Bonds2

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

4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one (PubChem CID 102655125) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
PubChem CID102655125
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H]2C[C@@H](O)CN2)n1C1CC1
InChIInChI=1S/C9H14N4O2/c14-6-3-7(10-4-6)8-11-12-9(15)13(8)5-1-2-5/h5-7,10,14H,1-4H2,(H,12,15)/t6-,7+/m1/s1
InChIKeyUSAPIPGUUPCEMA-RQJHMYQMSA-N
XLogP-0.70
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one (CID 102655125) is 4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc([C@@H]2C[C@@H](O)CN2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is USAPIPGUUPCEMA-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14N4O2/c14-6-3-7(10-4-6)8-11-12-9(15)13(8)5-1-2-5/h5-7,10,14H,1-4H2,(H,12,15)/t6-,7+/m1/s1.
What are the key properties of 4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 210.24 g/mol, XLogP of -0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).