1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone

C16H20N4O4 — CID 11186602

IUPAC1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone
SMILESCC(=O)c1c(-c2ccccc2)nnn1C[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H20N4O4/c1-9(22)14-13(10-5-3-2-4-6-10)18-19-20(14)7-11-15(23)16(24)12(8-21)17-11/h2-6,11-12,15-17,21,23-24H,7-8H2,1H3/t11-,12-,15-,16-/m1/s1
InChIKeyFCPOIDNZWDQSPC-CZPYZCIJSA-N
MW332.36 g/mol
LogP-0.80
Rot. Bonds5

About 1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone

1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone (PubChem CID 11186602) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone
PubChem CID11186602
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone
SMILESCC(=O)c1c(-c2ccccc2)nnn1C[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H20N4O4/c1-9(22)14-13(10-5-3-2-4-6-10)18-19-20(14)7-11-15(23)16(24)12(8-21)17-11/h2-6,11-12,15-17,21,23-24H,7-8H2,1H3/t11-,12-,15-,16-/m1/s1
InChIKeyFCPOIDNZWDQSPC-CZPYZCIJSA-N
XLogP-0.80
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone?
The IUPAC name of 1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone (CID 11186602) is 1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone is CC(=O)c1c(-c2ccccc2)nnn1C[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone?
The InChIKey is FCPOIDNZWDQSPC-CZPYZCIJSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-9(22)14-13(10-5-3-2-4-6-10)18-19-20(14)7-11-15(23)16(24)12(8-21)17-11/h2-6,11-12,15-17,21,23-24H,7-8H2,1H3/t11-,12-,15-,16-/m1/s1.
What are the key properties of 1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone?
1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone has a molecular weight of 332.36 g/mol, XLogP of -0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-5-phenyltriazol-4-yl]ethanone is sourced from PubChem (CID 11186602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).