1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide

C20H24N4O3 — CID 11501535

IUPAC1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide
SMILESCCCc1ccc(C#Cc2c(C(N)=O)nnn2[C@@H]2C[C@H](CO)C[C@H]2O)cc1
InChIInChI=1S/C20H24N4O3/c1-2-3-13-4-6-14(7-5-13)8-9-16-19(20(21)27)22-23-24(16)17-10-15(12-25)11-18(17)26/h4-7,15,17-18,25-26H,2-3,10-12H2,1H3,(H2,21,27)/t15-,17+,18+/m0/s1
InChIKeyCAJNYVSQGIAEPN-CGTJXYLNSA-N
MW368.44 g/mol
LogP1.03
Rot. Bonds5

About 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide

1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide (PubChem CID 11501535) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide
PubChem CID11501535
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide
SMILESCCCc1ccc(C#Cc2c(C(N)=O)nnn2[C@@H]2C[C@H](CO)C[C@H]2O)cc1
InChIInChI=1S/C20H24N4O3/c1-2-3-13-4-6-14(7-5-13)8-9-16-19(20(21)27)22-23-24(16)17-10-15(12-25)11-18(17)26/h4-7,15,17-18,25-26H,2-3,10-12H2,1H3,(H2,21,27)/t15-,17+,18+/m0/s1
InChIKeyCAJNYVSQGIAEPN-CGTJXYLNSA-N
XLogP1.03
TPSA114.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide?
The IUPAC name of 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide (CID 11501535) is 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide is CCCc1ccc(C#Cc2c(C(N)=O)nnn2[C@@H]2C[C@H](CO)C[C@H]2O)cc1.
What is the InChIKey of 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide?
The InChIKey is CAJNYVSQGIAEPN-CGTJXYLNSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-2-3-13-4-6-14(7-5-13)8-9-16-19(20(21)27)22-23-24(16)17-10-15(12-25)11-18(17)26/h4-7,15,17-18,25-26H,2-3,10-12H2,1H3,(H2,21,27)/t15-,17+,18+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide?
1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 1.03, 5 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]-5-[2-(4-propylphenyl)ethynyl]triazole-4-carboxamide is sourced from PubChem (CID 11501535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).