4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole

C13H22N4OS — CID 47044688

IUPAC4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESCOCCCSc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C13H22N4OS/c1-18-9-4-10-19-13-15-14-12(16-7-2-3-8-16)17(13)11-5-6-11/h11H,2-10H2,1H3
InChIKeyJOHVMUMFBLGEHM-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.34
Rot. Bonds7

About 4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole

4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole (PubChem CID 47044688) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
PubChem CID47044688
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESCOCCCSc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C13H22N4OS/c1-18-9-4-10-19-13-15-14-12(16-7-2-3-8-16)17(13)11-5-6-11/h11H,2-10H2,1H3
InChIKeyJOHVMUMFBLGEHM-UHFFFAOYSA-N
XLogP2.34
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
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-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole (CID 47044688) is 4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole is COCCCSc1nnc(N2CCCC2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The InChIKey is JOHVMUMFBLGEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-18-9-4-10-19-13-15-14-12(16-7-2-3-8-16)17(13)11-5-6-11/h11H,2-10H2,1H3.
What are the key properties of 4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole has a molecular weight of 282.41 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole is sourced from PubChem (CID 47044688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).