3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide

C12H12N6O2 — CID 66483448

IUPAC3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCc1nn[nH]n1)c1ccncc1C#CCCO
InChIInChI=1S/C12H12N6O2/c19-6-2-1-3-9-7-13-5-4-10(9)12(20)14-8-11-15-17-18-16-11/h4-5,7,19H,2,6,8H2,(H,14,20)(H,15,16,17,18)
InChIKeyYFYLGLWCMREIOM-UHFFFAOYSA-N
MW272.27 g/mol
LogP-0.74
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide

3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide (PubChem CID 66483448) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide
PubChem CID66483448
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCc1nn[nH]n1)c1ccncc1C#CCCO
InChIInChI=1S/C12H12N6O2/c19-6-2-1-3-9-7-13-5-4-10(9)12(20)14-8-11-15-17-18-16-11/h4-5,7,19H,2,6,8H2,(H,14,20)(H,15,16,17,18)
InChIKeyYFYLGLWCMREIOM-UHFFFAOYSA-N
XLogP-0.74
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-4-carboxamide
CID 106406611
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 106240662
3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66482048
3-(4-hydroxybut-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 66483043
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-(4-hydroxybut-1-ynyl)-N-pyridin-2-ylpyridine-4-carboxamide
CID 66483603
3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-4-yl)ethyl]pyridine-4-carboxamide
CID 66483654
N,N-diethyl-3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66484764
3-(4-hydroxybut-1-ynyl)-N-(5-methyl-2-pyridinyl)pyridine-4-carboxamide
CID 66484785
4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione
CID 66483077
3-(4-hydroxybut-1-ynyl)-N-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 83016096

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide (CID 66483448) is 3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide is O=C(NCc1nn[nH]n1)c1ccncc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide?
The InChIKey is YFYLGLWCMREIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c19-6-2-1-3-9-7-13-5-4-10(9)12(20)14-8-11-15-17-18-16-11/h4-5,7,19H,2,6,8H2,(H,14,20)(H,15,16,17,18).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide has a molecular weight of 272.27 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(2H-tetrazol-5-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 66483448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).