4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C14H16N6S — CID 167981362

IUPAC4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCc1c(C#N)c(SCCc2nnnn2C)nc2c1CCC2
InChIInChI=1S/C14H16N6S/c1-9-10-4-3-5-12(10)16-14(11(9)8-15)21-7-6-13-17-18-19-20(13)2/h3-7H2,1-2H3
InChIKeyUVOSBQLVBFXUIQ-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.61
Rot. Bonds4

About 4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 167981362) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID167981362
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCc1c(C#N)c(SCCc2nnnn2C)nc2c1CCC2
InChIInChI=1S/C14H16N6S/c1-9-10-4-3-5-12(10)16-14(11(9)8-15)21-7-6-13-17-18-19-20(13)2/h3-7H2,1-2H3
InChIKeyUVOSBQLVBFXUIQ-UHFFFAOYSA-N
XLogP1.61
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 167981362) is 4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is Cc1c(C#N)c(SCCc2nnnn2C)nc2c1CCC2.
What is the InChIKey of 4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is UVOSBQLVBFXUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-9-10-4-3-5-12(10)16-14(11(9)8-15)21-7-6-13-17-18-19-20(13)2/h3-7H2,1-2H3.
What are the key properties of 4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 300.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 167981362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).