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

C10H19N3O2S — CID 104603526

IUPAC5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole
SMILESCCOC(CCSc1ncnn1C)OCC
InChIInChI=1S/C10H19N3O2S/c1-4-14-9(15-5-2)6-7-16-10-11-8-12-13(10)3/h8-9H,4-7H2,1-3H3
InChIKeyICCGILPMQSKHLI-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.70
Rot. Bonds8

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

5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole (PubChem CID 104603526) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole
PubChem CID104603526
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole
SMILESCCOC(CCSc1ncnn1C)OCC
InChIInChI=1S/C10H19N3O2S/c1-4-14-9(15-5-2)6-7-16-10-11-8-12-13(10)3/h8-9H,4-7H2,1-3H3
InChIKeyICCGILPMQSKHLI-UHFFFAOYSA-N
XLogP1.70
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
2-amino-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 104604791
3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol
CID 104604845
3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole
CID 63627945
5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 104603816
5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602646
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
CID 104602649
N-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604673
1-methoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 107511553

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole (CID 104603526) is 5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole is CCOC(CCSc1ncnn1C)OCC.
What is the InChIKey of 5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole?
The InChIKey is ICCGILPMQSKHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-4-14-9(15-5-2)6-7-16-10-11-8-12-13(10)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole?
5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole has a molecular weight of 245.35 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 104603526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).