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

C7H11N3O2S — CID 130639204

IUPAC3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCC2OCCO2)n[nH]1
InChIInChI=1S/C7H11N3O2S/c1-5-8-7(10-9-5)13-4-6-11-2-3-12-6/h6H,2-4H2,1H3,(H,8,9,10)
InChIKeyHEVMXWCVSLJACY-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.58
Rot. Bonds3

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

3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 130639204) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole
PubChem CID130639204
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCC2OCCO2)n[nH]1
InChIInChI=1S/C7H11N3O2S/c1-5-8-7(10-9-5)13-4-6-11-2-3-12-6/h6H,2-4H2,1H3,(H,8,9,10)
InChIKeyHEVMXWCVSLJACY-UHFFFAOYSA-N
XLogP0.58
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 61346878
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 61346098
1-cyclopentyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 103160775
2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 63919066
2-methyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 8707895
3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 130771180
7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61347448
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
CID 77005692
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
CID 64626134
4-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
CID 62581569
1-methoxy-N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 107511444
3-(oxolan-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 4257341

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole (CID 130639204) is 3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(SCC2OCCO2)n[nH]1.
What is the InChIKey of 3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is HEVMXWCVSLJACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-5-8-7(10-9-5)13-4-6-11-2-3-12-6/h6H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 201.25 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-ylmethylsulfanyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 130639204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).