N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide

C13H11ClN4O2 — CID 81270807

IUPACN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1C#CCCO)c1cn[nH]n1
InChIInChI=1S/C13H11ClN4O2/c14-10-5-4-9(3-1-2-6-19)11(7-10)16-13(20)12-8-15-18-17-12/h4-5,7-8,19H,2,6H2,(H,16,20)(H,15,17,18)
InChIKeyXVPBRGHEOVMLFN-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.44
Rot. Bonds3

About N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide

N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 81270807) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide
PubChem CID81270807
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC NameN-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1C#CCCO)c1cn[nH]n1
InChIInChI=1S/C13H11ClN4O2/c14-10-5-4-9(3-1-2-6-19)11(7-10)16-13(20)12-8-15-18-17-12/h4-5,7-8,19H,2,6H2,(H,16,20)(H,15,17,18)
InChIKeyXVPBRGHEOVMLFN-UHFFFAOYSA-N
XLogP1.44
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974028
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 81271553
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 81270405
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
CID 81267902
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyacetamide
CID 81270719
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021919
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922441
2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 81267904
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylcyclopentane-1-carboxamide
CID 81269570
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81269110
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]pyridine-2-carboxamide
CID 82747563

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide (CID 81270807) is N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide is O=C(Nc1cc(Cl)ccc1C#CCCO)c1cn[nH]n1.
What is the InChIKey of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is XVPBRGHEOVMLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2/c14-10-5-4-9(3-1-2-6-19)11(7-10)16-13(20)12-8-15-18-17-12/h4-5,7-8,19H,2,6H2,(H,16,20)(H,15,17,18).
What are the key properties of N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide?
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 290.71 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 81270807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).