4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine

C11H12F3N5S — CID 43753427

IUPAC4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine
SMILESNCCC(Sc1nnnn1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3N5S/c12-11(13,14)9(6-7-15)20-10-16-17-18-19(10)8-4-2-1-3-5-8/h1-5,9H,6-7,15H2
InChIKeyITLWAUSNYSNBBX-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.03
Rot. Bonds5

About 4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine

4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine (PubChem CID 43753427) has the molecular formula C11H12F3N5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine
PubChem CID43753427
Molecular FormulaC11H12F3N5S
Molecular Weight303.31 g/mol
Exact Mass303.08
IUPAC Name4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine
SMILESNCCC(Sc1nnnn1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3N5S/c12-11(13,14)9(6-7-15)20-10-16-17-18-19(10)8-4-2-1-3-5-8/h1-5,9H,6-7,15H2
InChIKeyITLWAUSNYSNBBX-UHFFFAOYSA-N
XLogP2.03
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,3,3-trifluoro-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 43753027
4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 64695475
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
3-amino-4,4-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpentan-1-ol
CID 114370230
[3-(1-phenyltetrazol-5-yl)sulfanylpyrazin-2-yl]methanamine
CID 62685186
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235
[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 63081126
2-amino-2-methyl-4-(1-phenyltetrazol-5-yl)sulfanylpentanamide
CID 64711465
2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 81218371
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfanylbutan-2-amine
CID 64648593
3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 28972796
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine
CID 77110853

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine (CID 43753427) is 4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine is NCCC(Sc1nnnn1-c1ccccc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine?
The InChIKey is ITLWAUSNYSNBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5S/c12-11(13,14)9(6-7-15)20-10-16-17-18-19(10)8-4-2-1-3-5-8/h1-5,9H,6-7,15H2.
What are the key properties of 4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine?
4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine has a molecular weight of 303.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 43753427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).