4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile

C11H11N5OS — CID 110885206

IUPAC4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile
SMILESCn1nnnc1SCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C11H11N5OS/c1-16-11(13-14-15-16)18-7-10(17)9-4-2-8(6-12)3-5-9/h2-5,10,17H,7H2,1H3
InChIKeyIHLYLMNOPBDLSM-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.91
Rot. Bonds4

About 4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile

4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile (PubChem CID 110885206) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile
PubChem CID110885206
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile
SMILESCn1nnnc1SCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C11H11N5OS/c1-16-11(13-14-15-16)18-7-10(17)9-4-2-8(6-12)3-5-9/h2-5,10,17H,7H2,1H3
InChIKeyIHLYLMNOPBDLSM-UHFFFAOYSA-N
XLogP0.91
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
CID 110885214
4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile
CID 110885224
2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538122
5-ethylsulfanyl-1-methyltetrazole;1-phenylethanol
CID 157111853
4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 46690753
N-methyl-1-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 64619439
N-ethyl-1-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 64621193
1-methyl-5-[(1-methyltetrazol-5-yl)sulfanylmethylsulfanyl]tetrazole
CID 1281683
4-(1-hydroxynonyl)benzonitrile
CID 115480852
4-[(E,1R)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile
CID 92966604
4-[(E,1S)-1-hydroxy-4-methylsulfanylbut-3-enyl]benzonitrile
CID 92966603
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile (CID 110885206) is 4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile is Cn1nnnc1SCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile?
The InChIKey is IHLYLMNOPBDLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-16-11(13-14-15-16)18-7-10(17)9-4-2-8(6-12)3-5-9/h2-5,10,17H,7H2,1H3.
What are the key properties of 4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile?
4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile has a molecular weight of 261.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylethyl]benzonitrile is sourced from PubChem (CID 110885206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).