3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide

C14H15N5O2 — CID 106283690

IUPAC3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
SMILESCC(NC(=O)c1ccncc1C#CCCO)c1ncn[nH]1
InChIInChI=1S/C14H15N5O2/c1-10(13-16-9-17-19-13)18-14(21)12-5-6-15-8-11(12)4-2-3-7-20/h5-6,8-10,20H,3,7H2,1H3,(H,18,21)(H,16,17,19)
InChIKeyOYAXKRVMIVROJI-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.42
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide

3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide (PubChem CID 106283690) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
PubChem CID106283690
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
SMILESCC(NC(=O)c1ccncc1C#CCCO)c1ncn[nH]1
InChIInChI=1S/C14H15N5O2/c1-10(13-16-9-17-19-13)18-14(21)12-5-6-15-8-11(12)4-2-3-7-20/h5-6,8-10,20H,3,7H2,1H3,(H,18,21)(H,16,17,19)
InChIKeyOYAXKRVMIVROJI-UHFFFAOYSA-N
XLogP0.42
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-(5-methyl-2-pyridinyl)pyridine-4-carboxamide
CID 66484785
3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66482048
3-(4-hydroxybut-1-ynyl)-N-pyridin-2-ylpyridine-4-carboxamide
CID 66483603
3-(4-hydroxybut-1-ynyl)-N-(2,2,3,3-tetramethylcyclopropyl)pyridine-4-carboxamide
CID 79360832
N-cyclobutyl-3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66481893
3-(3-aminoprop-1-ynyl)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 66483662
3-(4-hydroxybut-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 66483043
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-N-methylpyridine-4-carboxamide
CID 66483431
3-(4-hydroxybut-1-ynyl)-N-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 83016096
2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 106283174
N-(1-cyclopropylethyl)-3-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide
CID 66484582
N-hexan-2-yl-3-(3-hydroxyprop-1-ynyl)pyridine-4-carboxamide
CID 66484230

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide (CID 106283690) is 3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide is CC(NC(=O)c1ccncc1C#CCCO)c1ncn[nH]1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide?
The InChIKey is OYAXKRVMIVROJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-10(13-16-9-17-19-13)18-14(21)12-5-6-15-8-11(12)4-2-3-7-20/h5-6,8-10,20H,3,7H2,1H3,(H,18,21)(H,16,17,19).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide has a molecular weight of 285.31 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 106283690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).