1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one

C18H20N4O3 — CID 135520116

IUPAC1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one
SMILESCc1ccc(-c2cc3c(nnn3[C@@H]3C[C@H](CO)C[C@H]3O)c(=O)[nH]2)cc1
InChIInChI=1S/C18H20N4O3/c1-10-2-4-12(5-3-10)13-8-15-17(18(25)19-13)20-21-22(15)14-6-11(9-23)7-16(14)24/h2-5,8,11,14,16,23-24H,6-7,9H2,1H3,(H,19,25)/t11-,14+,16+/m0/s1
InChIKeyLMDNUCYRBJZGIN-SGIREYDYSA-N
MW340.38 g/mol
LogP1.40
Rot. Bonds3

About 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one

1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one (PubChem CID 135520116) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one
PubChem CID135520116
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one
SMILESCc1ccc(-c2cc3c(nnn3[C@@H]3C[C@H](CO)C[C@H]3O)c(=O)[nH]2)cc1
InChIInChI=1S/C18H20N4O3/c1-10-2-4-12(5-3-10)13-8-15-17(18(25)19-13)20-21-22(15)14-6-11(9-23)7-16(14)24/h2-5,8,11,14,16,23-24H,6-7,9H2,1H3,(H,19,25)/t11-,14+,16+/m0/s1
InChIKeyLMDNUCYRBJZGIN-SGIREYDYSA-N
XLogP1.40
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one?
The IUPAC name of 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one (CID 135520116) is 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one is Cc1ccc(-c2cc3c(nnn3[C@@H]3C[C@H](CO)C[C@H]3O)c(=O)[nH]2)cc1.
What is the InChIKey of 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one?
The InChIKey is LMDNUCYRBJZGIN-SGIREYDYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-10-2-4-12(5-3-10)13-8-15-17(18(25)19-13)20-21-22(15)14-6-11(9-23)7-16(14)24/h2-5,8,11,14,16,23-24H,6-7,9H2,1H3,(H,19,25)/t11-,14+,16+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one?
1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one has a molecular weight of 340.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 135520116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).