1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine

C12H19N7S — CID 63310896

IUPAC1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine
SMILESNc1ccn(CCCSc2nnnn2C2CCCC2)n1
InChIInChI=1S/C12H19N7S/c13-11-6-8-18(15-11)7-3-9-20-12-14-16-17-19(12)10-4-1-2-5-10/h6,8,10H,1-5,7,9H2,(H2,13,15)
InChIKeyRUBSZJUJWDDGOC-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.75
Rot. Bonds6

About 1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine

1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine (PubChem CID 63310896) has the molecular formula C12H19N7S and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine
PubChem CID63310896
Molecular FormulaC12H19N7S
Molecular Weight293.40 g/mol
Exact Mass293.14
IUPAC Name1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine
SMILESNc1ccn(CCCSc2nnnn2C2CCCC2)n1
InChIInChI=1S/C12H19N7S/c13-11-6-8-18(15-11)7-3-9-20-12-14-16-17-19(12)10-4-1-2-5-10/h6,8,10H,1-5,7,9H2,(H2,13,15)
InChIKeyRUBSZJUJWDDGOC-UHFFFAOYSA-N
XLogP1.75
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine (CID 63310896) is 1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine is Nc1ccn(CCCSc2nnnn2C2CCCC2)n1.
What is the InChIKey of 1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine?
The InChIKey is RUBSZJUJWDDGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7S/c13-11-6-8-18(15-11)7-3-9-20-12-14-16-17-19(12)10-4-1-2-5-10/h6,8,10H,1-5,7,9H2,(H2,13,15).
What are the key properties of 1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine?
1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine has a molecular weight of 293.40 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-cyclopentyltetrazol-5-yl)sulfanylpropyl]pyrazol-3-amine is sourced from PubChem (CID 63310896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).