6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

C16H17N5OS — CID 135966589

IUPAC6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCCCSc1ccccc1-c1ccc(-c2nn[nH]n2)c(=O)[nH]1
InChIInChI=1S/C16H17N5OS/c1-2-3-10-23-14-7-5-4-6-11(14)13-9-8-12(16(22)17-13)15-18-20-21-19-15/h4-9H,2-3,10H2,1H3,(H,17,22)(H,18,19,20,21)
InChIKeyZIDKJJGBYFOMDC-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.11
Rot. Bonds6

About 6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 135966589) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID135966589
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCCCSc1ccccc1-c1ccc(-c2nn[nH]n2)c(=O)[nH]1
InChIInChI=1S/C16H17N5OS/c1-2-3-10-23-14-7-5-4-6-11(14)13-9-8-12(16(22)17-13)15-18-20-21-19-15/h4-9H,2-3,10H2,1H3,(H,17,22)(H,18,19,20,21)
InChIKeyZIDKJJGBYFOMDC-UHFFFAOYSA-N
XLogP3.11
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 135966589) is 6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is CCCCSc1ccccc1-c1ccc(-c2nn[nH]n2)c(=O)[nH]1.
What is the InChIKey of 6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is ZIDKJJGBYFOMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-2-3-10-23-14-7-5-4-6-11(14)13-9-8-12(16(22)17-13)15-18-20-21-19-15/h4-9H,2-3,10H2,1H3,(H,17,22)(H,18,19,20,21).
What are the key properties of 6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 327.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135966589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).