[(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C8H12N4O — CID 89418614

IUPAC[(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESC[C@@H]1CCN(C(=O)c2ncn[nH]2)C1
InChIInChI=1S/C8H12N4O/c1-6-2-3-12(4-6)8(13)7-9-5-10-11-7/h5-6H,2-4H2,1H3,(H,9,10,11)/t6-/m1/s1
InChIKeyVSOORGLEXVUHSQ-ZCFIWIBFSA-N
MW180.21 g/mol
LogP0.29
Rot. Bonds1

About [(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 89418614) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is [(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID89418614
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name[(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESC[C@@H]1CCN(C(=O)c2ncn[nH]2)C1
InChIInChI=1S/C8H12N4O/c1-6-2-3-12(4-6)8(13)7-9-5-10-11-7/h5-6H,2-4H2,1H3,(H,9,10,11)/t6-/m1/s1
InChIKeyVSOORGLEXVUHSQ-ZCFIWIBFSA-N
XLogP0.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 89418614) is [(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is C[C@@H]1CCN(C(=O)c2ncn[nH]2)C1.
What is the InChIKey of [(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is VSOORGLEXVUHSQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12N4O/c1-6-2-3-12(4-6)8(13)7-9-5-10-11-7/h5-6H,2-4H2,1H3,(H,9,10,11)/t6-/m1/s1.
What are the key properties of [(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 180.21 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylpyrrolidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 89418614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).