5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide

C13H14N4O2S — CID 79695971

IUPAC5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide
SMILESCc1nc(CN(C)C(=O)c2csc(C#CCO)c2)n[nH]1
InChIInChI=1S/C13H14N4O2S/c1-9-14-12(16-15-9)7-17(2)13(19)10-6-11(20-8-10)4-3-5-18/h6,8,18H,5,7H2,1-2H3,(H,14,15,16)
InChIKeyKFBAZZUCPIWAFE-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.79
Rot. Bonds3

About 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide

5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide (PubChem CID 79695971) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide
PubChem CID79695971
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide
SMILESCc1nc(CN(C)C(=O)c2csc(C#CCO)c2)n[nH]1
InChIInChI=1S/C13H14N4O2S/c1-9-14-12(16-15-9)7-17(2)13(19)10-6-11(20-8-10)4-3-5-18/h6,8,18H,5,7H2,1-2H3,(H,14,15,16)
InChIKeyKFBAZZUCPIWAFE-UHFFFAOYSA-N
XLogP0.79
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 66484822
5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide
CID 107963911
methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate
CID 79696701
N,6-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103718200
2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511177
4-tert-butyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511418
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutan-2-yl)thiophene-3-carboxamide
CID 79696540
4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 113339204
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
CID 64510807
2-acetamido-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 64512775
2-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 64517177
4-acetyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 64512374

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide (CID 79695971) is 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide is Cc1nc(CN(C)C(=O)c2csc(C#CCO)c2)n[nH]1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide?
The InChIKey is KFBAZZUCPIWAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-9-14-12(16-15-9)7-17(2)13(19)10-6-11(20-8-10)4-3-5-18/h6,8,18H,5,7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide has a molecular weight of 290.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 79695971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).