3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole

C10H19N3O2S — CID 63629318

IUPAC3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole
SMILESCCOC(CCSc1n[nH]c(C)n1)OCC
InChIInChI=1S/C10H19N3O2S/c1-4-14-9(15-5-2)6-7-16-10-11-8(3)12-13-10/h9H,4-7H2,1-3H3,(H,11,12,13)
InChIKeyMFDFRHDRPHMDKM-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.99
Rot. Bonds8

About 3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole

3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 63629318) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole
PubChem CID63629318
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole
SMILESCCOC(CCSc1n[nH]c(C)n1)OCC
InChIInChI=1S/C10H19N3O2S/c1-4-14-9(15-5-2)6-7-16-10-11-8(3)12-13-10/h9H,4-7H2,1-3H3,(H,11,12,13)
InChIKeyMFDFRHDRPHMDKM-UHFFFAOYSA-N
XLogP1.99
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole (CID 63629318) is 3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole is CCOC(CCSc1n[nH]c(C)n1)OCC.
What is the InChIKey of 3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is MFDFRHDRPHMDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-4-14-9(15-5-2)6-7-16-10-11-8(3)12-13-10/h9H,4-7H2,1-3H3,(H,11,12,13).
What are the key properties of 3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole?
3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 245.35 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxypropylsulfanyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 63629318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).