2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H15N7OS — CID 42956624

IUPAC2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1ccccc1-n1nnnc1SCCn1nc2ccccn2c1=O
InChIInChI=1S/C16H15N7OS/c1-12-6-2-3-7-13(12)23-15(17-19-20-23)25-11-10-22-16(24)21-9-5-4-8-14(21)18-22/h2-9H,10-11H2,1H3
InChIKeyZCISIBBCJKADCB-UHFFFAOYSA-N
MW353.41 g/mol
LogP1.57
Rot. Bonds5

About 2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 42956624) has the molecular formula C16H15N7OS and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID42956624
Molecular FormulaC16H15N7OS
Molecular Weight353.41 g/mol
Exact Mass353.11
IUPAC Name2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1ccccc1-n1nnnc1SCCn1nc2ccccn2c1=O
InChIInChI=1S/C16H15N7OS/c1-12-6-2-3-7-13(12)23-15(17-19-20-23)25-11-10-22-16(24)21-9-5-4-8-14(21)18-22/h2-9H,10-11H2,1H3
InChIKeyZCISIBBCJKADCB-UHFFFAOYSA-N
XLogP1.57
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 128926789
2-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 78859239
N-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]acetamide
CID 17394512
N-ethyl-3-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 3678773
3-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 3503382
5-[2-(4-methoxyphenyl)ethylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8685909
1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4043984
2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
CID 55865445
1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole
CID 16508779
N-benzyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2420493
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210417
N-[2,6-di(propan-2-yl)phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2419707

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 42956624) is 2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1ccccc1-n1nnnc1SCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ZCISIBBCJKADCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7OS/c1-12-6-2-3-7-13(12)23-15(17-19-20-23)25-11-10-22-16(24)21-9-5-4-8-14(21)18-22/h2-9H,10-11H2,1H3.
What are the key properties of 2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 353.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 42956624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).