4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine

C14H21N5S — CID 62579162

IUPAC4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
SMILESCCCNCCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C14H21N5S/c1-2-10-15-11-6-7-12-20-14-16-17-18-19(14)13-8-4-3-5-9-13/h3-5,8-9,15H,2,6-7,10-12H2,1H3
InChIKeyXUKXRJNPCYDKEN-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.53
Rot. Bonds9

About 4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine

4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine (PubChem CID 62579162) has the molecular formula C14H21N5S and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
PubChem CID62579162
Molecular FormulaC14H21N5S
Molecular Weight291.42 g/mol
Exact Mass291.15
IUPAC Name4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
SMILESCCCNCCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C14H21N5S/c1-2-10-15-11-6-7-12-20-14-16-17-18-19(14)13-8-4-3-5-9-13/h3-5,8-9,15H,2,6-7,10-12H2,1H3
InChIKeyXUKXRJNPCYDKEN-UHFFFAOYSA-N
XLogP2.53
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.53
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

N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
N',N'-dimethyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]ethane-1,2-diamine
CID 62578094
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
N-(cyclohexylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17158692
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
1-(1-phenyltetrazol-5-yl)sulfanyl-N-propylpentan-2-amine
CID 64650163
3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
CID 62577666
N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 29222530

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine?
The IUPAC name of 4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine (CID 62579162) is 4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine?
The canonical SMILES for 4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine is CCCNCCCCSc1nnnn1-c1ccccc1.
What is the InChIKey of 4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine?
The InChIKey is XUKXRJNPCYDKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S/c1-2-10-15-11-6-7-12-20-14-16-17-18-19(14)13-8-4-3-5-9-13/h3-5,8-9,15H,2,6-7,10-12H2,1H3.
What are the key properties of 4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine?
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine has a molecular weight of 291.42 g/mol, XLogP of 2.53, 9 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)sulfanyl-N-propylbutan-1-amine is sourced from PubChem (CID 62579162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).