4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine

C11H13N5S — CID 77110853

IUPAC4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine
SMILESNCC=CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C11H13N5S/c12-8-4-5-9-17-11-13-14-15-16(11)10-6-2-1-3-7-10/h1-7H,8-9,12H2
InChIKeyDWXXNEKAVKQWRE-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.27
Rot. Bonds5

About 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine

4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine (PubChem CID 77110853) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine.

Molecular Properties

Compound Name4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine
PubChem CID77110853
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine
SMILESNCC=CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C11H13N5S/c12-8-4-5-9-17-11-13-14-15-16(11)10-6-2-1-3-7-10/h1-7H,8-9,12H2
InChIKeyDWXXNEKAVKQWRE-UHFFFAOYSA-N
XLogP1.27
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol
CID 77110422
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
(Z)-3-phenyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]prop-2-en-1-amine
CID 98438129
4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid
CID 76940561
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
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
CID 15944365
2-ethoxy-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 63071022
4-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
CID 43519808
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfanylbutan-2-amine
CID 64648593
2-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]aniline
CID 62495417

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine?
The IUPAC name of 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine (CID 77110853) is 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine.
What is the SMILES notation for 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine?
The canonical SMILES for 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine is NCC=CCSc1nnnn1-c1ccccc1.
What is the InChIKey of 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine?
The InChIKey is DWXXNEKAVKQWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c12-8-4-5-9-17-11-13-14-15-16(11)10-6-2-1-3-7-10/h1-7H,8-9,12H2.
What are the key properties of 4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine?
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine has a molecular weight of 247.33 g/mol, XLogP of 1.27, 5 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-en-1-amine is sourced from PubChem (CID 77110853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).