1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole

C11H20N4O2S — CID 63628121

IUPAC1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole
SMILESCCOC(CCSc1nnnn1C1CC1)OCC
InChIInChI=1S/C11H20N4O2S/c1-3-16-10(17-4-2)7-8-18-11-12-13-14-15(11)9-5-6-9/h9-10H,3-8H2,1-2H3
InChIKeyPHXWMSNZZQOBQX-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.89
Rot. Bonds9

About 1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole

1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole (PubChem CID 63628121) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole.

Molecular Properties

Compound Name1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole
PubChem CID63628121
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole
SMILESCCOC(CCSc1nnnn1C1CC1)OCC
InChIInChI=1S/C11H20N4O2S/c1-3-16-10(17-4-2)7-8-18-11-12-13-14-15(11)9-5-6-9/h9-10H,3-8H2,1-2H3
InChIKeyPHXWMSNZZQOBQX-UHFFFAOYSA-N
XLogP1.89
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(methylamino)butanoate
CID 63033246
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate
CID 63035201
ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 43242945
5-(2-bromoethylsulfanyl)-1-cyclopropyltetrazole
CID 43445926
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-2-amine
CID 64648734
N-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]propan-2-amine
CID 61386414
1-(1-cyclopropyltetrazol-5-yl)sulfanylpentan-2-amine
CID 64649342
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanenitrile
CID 55145079
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methylhexan-2-amine
CID 64649345
methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033609
5-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-propylpentan-2-amine
CID 64648944
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine
CID 64648928

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole?
The IUPAC name of 1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole (CID 63628121) is 1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole.
What is the SMILES notation for 1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole?
The canonical SMILES for 1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole is CCOC(CCSc1nnnn1C1CC1)OCC.
What is the InChIKey of 1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole?
The InChIKey is PHXWMSNZZQOBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-3-16-10(17-4-2)7-8-18-11-12-13-14-15(11)9-5-6-9/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole?
1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole has a molecular weight of 272.37 g/mol, XLogP of 1.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole is sourced from PubChem (CID 63628121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).