4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine

C12H23N5S — CID 62576620

IUPAC4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine
SMILESCCNCCCCSc1nnnn1C1CCCC1
InChIInChI=1S/C12H23N5S/c1-2-13-9-5-6-10-18-12-14-15-16-17(12)11-7-3-4-8-11/h11,13H,2-10H2,1H3
InChIKeyLWJQLKDCSPOYMI-UHFFFAOYSA-N
MW269.42 g/mol
LogP2.27
Rot. Bonds8

About 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine

4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine (PubChem CID 62576620) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine.

Molecular Properties

Compound Name4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine
PubChem CID62576620
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine
SMILESCCNCCCCSc1nnnn1C1CCCC1
InChIInChI=1S/C12H23N5S/c1-2-13-9-5-6-10-18-12-14-15-16-17(12)11-7-3-4-8-11/h11,13H,2-10H2,1H3
InChIKeyLWJQLKDCSPOYMI-UHFFFAOYSA-N
XLogP2.27
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine?
The IUPAC name of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine (CID 62576620) is 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine.
What is the SMILES notation for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine?
The canonical SMILES for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine is CCNCCCCSc1nnnn1C1CCCC1.
What is the InChIKey of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine?
The InChIKey is LWJQLKDCSPOYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-2-13-9-5-6-10-18-12-14-15-16-17(12)11-7-3-4-8-11/h11,13H,2-10H2,1H3.
What are the key properties of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine?
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine has a molecular weight of 269.42 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine is sourced from PubChem (CID 62576620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).