4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile

C17H15N5O3S — CID 46690753

IUPAC4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnnn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H15N5O3S/c18-9-12-1-7-16(8-2-12)25-10-15(24)11-26-17-19-20-21-22(17)13-3-5-14(23)6-4-13/h1-8,15,23-24H,10-11H2
InChIKeyIKINZYSQVGNPSH-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.77
Rot. Bonds7

About 4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile

4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile (PubChem CID 46690753) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
PubChem CID46690753
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnnn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H15N5O3S/c18-9-12-1-7-16(8-2-12)25-10-15(24)11-26-17-19-20-21-22(17)13-3-5-14(23)6-4-13/h1-8,15,23-24H,10-11H2
InChIKeyIKINZYSQVGNPSH-UHFFFAOYSA-N
XLogP1.77
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[5-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyltetrazol-1-yl]phenol
CID 60670840
4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 51250401
4-[5-[(2R)-2-hydroxypropyl]sulfanyltetrazol-1-yl]phenol
CID 106933316
4-[5-(2,2-difluoroethylsulfanyl)tetrazol-1-yl]phenol
CID 54937608
4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 94184578
(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 26009335
4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 17448914
1-phenoxy-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
CID 51057207
1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol
CID 17475751
(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 2470775
4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
CID 46544294
4-[5-[3-(4-chlorophenoxy)propylsulfanyl]tetrazol-1-yl]phenol
CID 7629751

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile (CID 46690753) is 4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile is N#Cc1ccc(OCC(O)CSc2nnnn2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile?
The InChIKey is IKINZYSQVGNPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c18-9-12-1-7-16(8-2-12)25-10-15(24)11-26-17-19-20-21-22(17)13-3-5-14(23)6-4-13/h1-8,15,23-24H,10-11H2.
What are the key properties of 4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile?
4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile has a molecular weight of 369.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 46690753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).