3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine

C14H21N5S — CID 62577666

IUPAC3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
SMILESCC(C)C(C)NCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C14H21N5S/c1-11(2)12(3)15-9-10-20-14-16-17-18-19(14)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3
InChIKeyKALQJBJZIKRMAX-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.39
Rot. Bonds7

About 3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine

3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine (PubChem CID 62577666) has the molecular formula C14H21N5S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
PubChem CID62577666
Molecular FormulaC14H21N5S
Molecular Weight291.42 g/mol
Exact Mass291.15
IUPAC Name3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
SMILESCC(C)C(C)NCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C14H21N5S/c1-11(2)12(3)15-9-10-20-14-16-17-18-19(14)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3
InChIKeyKALQJBJZIKRMAX-UHFFFAOYSA-N
XLogP2.39
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.39
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

1-phenyl-5-(2-propan-2-yloxyethylsulfanyl)tetrazole
CID 47095844
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine
CID 62578094
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
1-(1-phenyltetrazol-5-yl)sulfanyl-N-propylpentan-2-amine
CID 64650163
1-(2-methylpropyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 17449592
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
(Z)-3-phenyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]prop-2-en-1-amine
CID 98438129
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine?
The IUPAC name of 3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine (CID 62577666) is 3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine.
What is the SMILES notation for 3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine?
The canonical SMILES for 3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine is CC(C)C(C)NCCSc1nnnn1-c1ccccc1.
What is the InChIKey of 3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine?
The InChIKey is KALQJBJZIKRMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S/c1-11(2)12(3)15-9-10-20-14-16-17-18-19(14)13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3.
What are the key properties of 3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine?
3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine has a molecular weight of 291.42 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine is sourced from PubChem (CID 62577666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).