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

C16H15N5O2S2 — CID 51250401

IUPAC4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnnn2Cc2cccs2)cc1
InChIInChI=1S/C16H15N5O2S2/c17-8-12-3-5-14(6-4-12)23-10-13(22)11-25-16-18-19-20-21(16)9-15-2-1-7-24-15/h1-7,13,22H,9-11H2
InChIKeyJTNMITCBHQEACJ-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.19
Rot. Bonds8

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

4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile (PubChem CID 51250401) has the molecular formula C16H15N5O2S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
PubChem CID51250401
Molecular FormulaC16H15N5O2S2
Molecular Weight373.46 g/mol
Exact Mass373.07
IUPAC Name4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2nnnn2Cc2cccs2)cc1
InChIInChI=1S/C16H15N5O2S2/c17-8-12-3-5-14(6-4-12)23-10-13(22)11-25-16-18-19-20-21(16)9-15-2-1-7-24-15/h1-7,13,22H,9-11H2
InChIKeyJTNMITCBHQEACJ-UHFFFAOYSA-N
XLogP2.19
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-phenoxy-3-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 42886752
4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 46690753
(2S)-1-carbazol-9-yl-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 34079495
4-[2-hydroxy-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 51223108
4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile
CID 42894852
4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 94184578
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-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410154
4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 17448914
6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24522408
2-phenyl-5-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 37285381
tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47120873

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile (CID 51250401) is 4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile is N#Cc1ccc(OCC(O)CSc2nnnn2Cc2cccs2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile?
The InChIKey is JTNMITCBHQEACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S2/c17-8-12-3-5-14(6-4-12)23-10-13(22)11-25-16-18-19-20-21(16)9-15-2-1-7-24-15/h1-7,13,22H,9-11H2.
What are the key properties of 4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile?
4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 51250401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).