2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine

C15H13N5O2S — CID 648248

IUPAC2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine
SMILESc1ccc(CSc2nnnn2-c2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C15H13N5O2S/c1-2-6-16-11(3-1)10-23-15-17-18-19-20(15)12-4-5-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8,10H2
InChIKeyHWVCNRAAWPJAGW-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.12
Rot. Bonds4

About 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine

2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine (PubChem CID 648248) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine
PubChem CID648248
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine
SMILESc1ccc(CSc2nnnn2-c2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C15H13N5O2S/c1-2-6-16-11(3-1)10-23-15-17-18-19-20(15)12-4-5-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8,10H2
InChIKeyHWVCNRAAWPJAGW-UHFFFAOYSA-N
XLogP2.12
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 10125949
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-YL)acetamide
CID 662853
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1071797
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 663336
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1071820
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[4-methyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 662614
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 722147
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175667
2-{[4-amino-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1242241
2-{[4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2218754
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 4781045
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5308386

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine (CID 648248) is 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine is c1ccc(CSc2nnnn2-c2ccc3c(c2)OCCO3)nc1.
What is the InChIKey of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine?
The InChIKey is HWVCNRAAWPJAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-2-6-16-11(3-1)10-23-15-17-18-19-20(15)12-4-5-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8,10H2.
What are the key properties of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine?
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine has a molecular weight of 327.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 648248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).