4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol

C11H10N4OS — CID 15944365

IUPAC4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
SMILESOCC#CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C11H10N4OS/c16-8-4-5-9-17-11-12-13-14-15(11)10-6-2-1-3-7-10/h1-3,6-7,16H,8-9H2
InChIKeyIYKSJSFVXIHTPK-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.75
Rot. Bonds3

About 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol

4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol (PubChem CID 15944365) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
PubChem CID15944365
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
SMILESOCC#CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C11H10N4OS/c16-8-4-5-9-17-11-12-13-14-15(11)10-6-2-1-3-7-10/h1-3,6-7,16H,8-9H2
InChIKeyIYKSJSFVXIHTPK-UHFFFAOYSA-N
XLogP0.75
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole
CID 134065651
2-[2-(1-phenyltetrazol-5-yl)sulfanylethoxy]ethanol
CID 60550847
4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzoate
CID 4566380
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
1-chloro-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
CID 15140296
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
1-phenyl-5-(2-propan-2-yloxyethylsulfanyl)tetrazole
CID 47095844
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol?
The IUPAC name of 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol (CID 15944365) is 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol.
What is the SMILES notation for 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol?
The canonical SMILES for 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol is OCC#CCSc1nnnn1-c1ccccc1.
What is the InChIKey of 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol?
The InChIKey is IYKSJSFVXIHTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c16-8-4-5-9-17-11-12-13-14-15(11)10-6-2-1-3-7-10/h1-3,6-7,16H,8-9H2.
What are the key properties of 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol?
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol has a molecular weight of 246.30 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol is sourced from PubChem (CID 15944365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).