5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide

C16H15ClN4O5 — CID 25222785

IUPAC5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(C#Cc2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C16H15ClN4O5/c17-9-4-1-8(2-5-9)3-6-11-19-15(14(18)25)20-21(11)16-13(24)12(23)10(7-22)26-16/h1-2,4-5,10,12-13,16,22-24H,7H2,(H2,18,25)/t10-,12-,13-,16-/m1/s1
InChIKeyCSLLPFVUBDNHGE-XNIJJKJLSA-N
MW378.77 g/mol
LogP-0.96
Rot. Bonds3

About 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide

5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 25222785) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID25222785
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(C#Cc2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C16H15ClN4O5/c17-9-4-1-8(2-5-9)3-6-11-19-15(14(18)25)20-21(11)16-13(24)12(23)10(7-22)26-16/h1-2,4-5,10,12-13,16,22-24H,7H2,(H2,18,25)/t10-,12-,13-,16-/m1/s1
InChIKeyCSLLPFVUBDNHGE-XNIJJKJLSA-N
XLogP-0.96
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-fluorophenyl)ethynyl]-1,2,4-triazole-3-carboxamide
CID 25224308
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)-1,2,4-triazole-3-carboxamide
CID 25224201
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-thiophen-3-ylethynyl)-1,2,4-triazole-3-carboxamide
CID 71030018
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 46875910
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 101404243
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 140986962
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
6-chloro-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxamide
CID 5271807
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102178265

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 25222785) is 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1nc(C#Cc2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is CSLLPFVUBDNHGE-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c17-9-4-1-8(2-5-9)3-6-11-19-15(14(18)25)20-21(11)16-13(24)12(23)10(7-22)26-16/h1-2,4-5,10,12-13,16,22-24H,7H2,(H2,18,25)/t10-,12-,13-,16-/m1/s1.
What are the key properties of 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 378.77 g/mol, XLogP of -0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 25222785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).