N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine

C13H23N5S — CID 62578082

IUPACN-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine
SMILESC1CCC(NCCCSc2nnnn2C2CC2)CC1
InChIInChI=1S/C13H23N5S/c1-2-5-11(6-3-1)14-9-4-10-19-13-15-16-17-18(13)12-7-8-12/h11-12,14H,1-10H2
InChIKeyBGXMSABNMGGNKT-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.41
Rot. Bonds7

About N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine

N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine (PubChem CID 62578082) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine.

Molecular Properties

Compound NameN-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine
PubChem CID62578082
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC NameN-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine
SMILESC1CCC(NCCCSc2nnnn2C2CC2)CC1
InChIInChI=1S/C13H23N5S/c1-2-5-11(6-3-1)14-9-4-10-19-13-15-16-17-18(13)12-7-8-12/h11-12,14H,1-10H2
InChIKeyBGXMSABNMGGNKT-UHFFFAOYSA-N
XLogP2.41
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.41
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 N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine?
The IUPAC name of N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine (CID 62578082) is N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine.
What is the SMILES notation for N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine?
The canonical SMILES for N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine is C1CCC(NCCCSc2nnnn2C2CC2)CC1.
What is the InChIKey of N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine?
The InChIKey is BGXMSABNMGGNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-2-5-11(6-3-1)14-9-4-10-19-13-15-16-17-18(13)12-7-8-12/h11-12,14H,1-10H2.
What are the key properties of N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine?
N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine has a molecular weight of 281.43 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine is sourced from PubChem (CID 62578082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).