3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C7H13N3OS — CID 115390083

IUPAC3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C7H13N3OS/c1-5(2)10-6(4-11-3)8-9-7(10)12/h5H,4H2,1-3H3,(H,9,12)
InChIKeyROAQEFISHKMRJJ-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.67
Rot. Bonds3

About 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390083) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390083
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C7H13N3OS/c1-5(2)10-6(4-11-3)8-9-7(10)12/h5H,4H2,1-3H3,(H,9,12)
InChIKeyROAQEFISHKMRJJ-UHFFFAOYSA-N
XLogP1.67
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390083) is 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is COCc1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ROAQEFISHKMRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-5(2)10-6(4-11-3)8-9-7(10)12/h5H,4H2,1-3H3,(H,9,12).
What are the key properties of 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 187.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).