4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol

C11H13N5OS — CID 77110422

IUPAC4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol
SMILESNCC=CCSc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C11H13N5OS/c12-7-1-2-8-18-11-13-14-15-16(11)9-3-5-10(17)6-4-9/h1-6,17H,7-8,12H2
InChIKeyRYDCUIKBCJOQGW-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.97
Rot. Bonds5

About 4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol

4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol (PubChem CID 77110422) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol.

Molecular Properties

Compound Name4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol
PubChem CID77110422
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol
SMILESNCC=CCSc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C11H13N5OS/c12-7-1-2-8-18-11-13-14-15-16(11)9-3-5-10(17)6-4-9/h1-6,17H,7-8,12H2
InChIKeyRYDCUIKBCJOQGW-UHFFFAOYSA-N
XLogP0.97
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine
CID 77110853
4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid
CID 76940561
4-[5-(2,2-difluoroethylsulfanyl)tetrazol-1-yl]phenol
CID 54937608
4-[5-[(2R)-2-hydroxypropyl]sulfanyltetrazol-1-yl]phenol
CID 106933316
4-[5-(2-ethylsulfonylethylsulfanyl)tetrazol-1-yl]phenol
CID 60801602
4-[5-[3-(dimethylamino)propylsulfanyl]tetrazol-1-yl]phenol
CID 115872263
4-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol
CID 115622324
4-[5-[(5-aminothiadiazol-4-yl)methylsulfanyl]tetrazol-1-yl]phenol
CID 62187551
4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol
CID 62044804
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylpropanehydrazide
CID 63582154
4-[5-[3-(4-chlorophenoxy)propylsulfanyl]tetrazol-1-yl]phenol
CID 7629751

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol?
The IUPAC name of 4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol (CID 77110422) is 4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol.
What is the SMILES notation for 4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol?
The canonical SMILES for 4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol is NCC=CCSc1nnnn1-c1ccc(O)cc1.
What is the InChIKey of 4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol?
The InChIKey is RYDCUIKBCJOQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c12-7-1-2-8-18-11-13-14-15-16(11)9-3-5-10(17)6-4-9/h1-6,17H,7-8,12H2.
What are the key properties of 4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol?
4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol has a molecular weight of 263.33 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol is sourced from PubChem (CID 77110422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).