[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone

C14H16N4O2 — CID 56890894

IUPAC[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESCc1ccccc1C1(O)CCN(C(=O)c2cn[nH]n2)C1
InChIInChI=1S/C14H16N4O2/c1-10-4-2-3-5-11(10)14(20)6-7-18(9-14)13(19)12-8-15-17-16-12/h2-5,8,20H,6-7,9H2,1H3,(H,15,16,17)
InChIKeyRYKOIDJRNANACO-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.85
Rot. Bonds2

About [3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone

[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 56890894) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is [3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID56890894
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESCc1ccccc1C1(O)CCN(C(=O)c2cn[nH]n2)C1
InChIInChI=1S/C14H16N4O2/c1-10-4-2-3-5-11(10)14(20)6-7-18(9-14)13(19)12-8-15-17-16-12/h2-5,8,20H,6-7,9H2,1H3,(H,15,16,17)
InChIKeyRYKOIDJRNANACO-UHFFFAOYSA-N
XLogP0.85
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone (CID 56890894) is [3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone is Cc1ccccc1C1(O)CCN(C(=O)c2cn[nH]n2)C1.
What is the InChIKey of [3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is RYKOIDJRNANACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-4-2-3-5-11(10)14(20)6-7-18(9-14)13(19)12-8-15-17-16-12/h2-5,8,20H,6-7,9H2,1H3,(H,15,16,17).
What are the key properties of [3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 272.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 56890894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).