N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide

C13H12N4O2S — CID 114389024

IUPACN-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
SMILESCc1nnc(NC(=O)c2csc(C#CCO)c2)nc1C
InChIInChI=1S/C13H12N4O2S/c1-8-9(2)16-17-13(14-8)15-12(19)10-6-11(20-7-10)4-3-5-18/h6-7,18H,5H2,1-2H3,(H,14,15,17,19)
InChIKeyPHEFDHJHIPPRGG-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.15
Rot. Bonds2

About N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide

N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide (PubChem CID 114389024) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
PubChem CID114389024
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC NameN-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
SMILESCc1nnc(NC(=O)c2csc(C#CCO)c2)nc1C
InChIInChI=1S/C13H12N4O2S/c1-8-9(2)16-17-13(14-8)15-12(19)10-6-11(20-7-10)4-3-5-18/h6-7,18H,5H2,1-2H3,(H,14,15,17,19)
InChIKeyPHEFDHJHIPPRGG-UHFFFAOYSA-N
XLogP1.15
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
CID 79692226
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 106376136
5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide
CID 107589617
N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696672
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695922
5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-3-carboxamide
CID 79696851
N-(3,4-dichlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79693097
5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide
CID 79693003
N-(4-fluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696600
5-(3-hydroxyprop-1-ynyl)-N-pentan-3-ylthiophene-3-carboxamide
CID 79694004
5-(3-hydroxyprop-1-ynyl)-N-(2,3,4-trifluorophenyl)thiophene-3-carboxamide
CID 79692399
5-(3-hydroxyprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)thiophene-3-carboxamide
CID 116787572

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide (CID 114389024) is N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide is Cc1nnc(NC(=O)c2csc(C#CCO)c2)nc1C.
What is the InChIKey of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The InChIKey is PHEFDHJHIPPRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8-9(2)16-17-13(14-8)15-12(19)10-6-11(20-7-10)4-3-5-18/h6-7,18H,5H2,1-2H3,(H,14,15,17,19).
What are the key properties of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide has a molecular weight of 288.33 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 114389024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).