(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

C15H13N5O2S — CID 27695483

IUPAC(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1nnnn1-c1ccccc1
InChIInChI=1S/C15H13N5O2S/c1-23-14-12(8-5-9-16-14)15(21)22-10-13-17-18-19-20(13)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyKKRPFOWFKUGYMC-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.14
Rot. Bonds5

About (1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 27695483) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID27695483
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1nnnn1-c1ccccc1
InChIInChI=1S/C15H13N5O2S/c1-23-14-12(8-5-9-16-14)15(21)22-10-13-17-18-19-20(13)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyKKRPFOWFKUGYMC-UHFFFAOYSA-N
XLogP2.14
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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(1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
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(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
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(1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
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(1-phenyltetrazol-5-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
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(1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
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(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 27695483) is (1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1nnnn1-c1ccccc1.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is KKRPFOWFKUGYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-23-14-12(8-5-9-16-14)15(21)22-10-13-17-18-19-20(13)11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 27695483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).