4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine

C13H19N5S — CID 106387360

IUPAC4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine
SMILESCCSc1ccc(-c2nnnn2CCCCN)cc1
InChIInChI=1S/C13H19N5S/c1-2-19-12-7-5-11(6-8-12)13-15-16-17-18(13)10-4-3-9-14/h5-8H,2-4,9-10,14H2,1H3
InChIKeyVDDMIFNKRDWDON-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.19
Rot. Bonds7

About 4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine

4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine (PubChem CID 106387360) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine
PubChem CID106387360
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine
SMILESCCSc1ccc(-c2nnnn2CCCCN)cc1
InChIInChI=1S/C13H19N5S/c1-2-19-12-7-5-11(6-8-12)13-15-16-17-18(13)10-4-3-9-14/h5-8H,2-4,9-10,14H2,1H3
InChIKeyVDDMIFNKRDWDON-UHFFFAOYSA-N
XLogP2.19
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-methylphenyl)tetrazol-1-yl]propan-1-amine
CID 61375593
3-[5-(4-ethylphenyl)tetrazol-1-yl]propan-1-amine
CID 61374258
4-(5-pyridin-4-yltetrazol-1-yl)butan-1-amine
CID 84758971
3-[5-(4-tert-butylphenyl)tetrazol-1-yl]propan-1-amine
CID 84758929
4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
CID 84758956
2-[5-(4-methylphenyl)tetrazol-1-yl]ethanamine
CID 61375782
[4-(1-butyltetrazol-5-yl)phenyl]methanamine
CID 82228437
4-[5-(3-chlorophenyl)tetrazol-1-yl]butan-1-amine
CID 114182232
4-[5-(3,5-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
CID 84759011
4-[5-(1-methylpyrazol-3-yl)tetrazol-1-yl]butan-1-amine
CID 106387289
4-[5-[(4-chlorophenyl)sulfanylmethyl]tetrazol-1-yl]butan-1-amine
CID 106387362
4-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]butan-1-amine
CID 106387339

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine (CID 106387360) is 4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine is CCSc1ccc(-c2nnnn2CCCCN)cc1.
What is the InChIKey of 4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine?
The InChIKey is VDDMIFNKRDWDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-2-19-12-7-5-11(6-8-12)13-15-16-17-18(13)10-4-3-9-14/h5-8H,2-4,9-10,14H2,1H3.
What are the key properties of 4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine?
4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine has a molecular weight of 277.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylsulfanylphenyl)tetrazol-1-yl]butan-1-amine is sourced from PubChem (CID 106387360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).