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

C7H13N3OS — CID 4988296

IUPAC4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(C)n[nH]c1=S
InChIInChI=1S/C7H13N3OS/c1-6-8-9-7(12)10(6)4-3-5-11-2/h3-5H2,1-2H3,(H,9,12)
InChIKeyGGCOHJAXNODRLW-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.29
Rot. Bonds4

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

4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4988296) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4988296
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(C)n[nH]c1=S
InChIInChI=1S/C7H13N3OS/c1-6-8-9-7(12)10(6)4-3-5-11-2/h3-5H2,1-2H3,(H,9,12)
InChIKeyGGCOHJAXNODRLW-UHFFFAOYSA-N
XLogP1.29
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dihydro-4-(3-methoxypropyl)-3H-1,2,4-triazole-3-thione
CID 3748810
4-(2-Methoxyethyl)-5-propyl-4h-1,2,4-triazole-3-thiol
CID 3228303
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 103208778
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208780
3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 103208781
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 103208789
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208791
4-(2-fluoroethyl)-5-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 165508290
4-(2-methoxyethyl)-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 91693954
4-ethyl-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3281955
5-methyl-4-propyl-4H-1,2,4-triazole-3-thiol
CID 3853248

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 4988296) is 4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione is COCCCn1c(C)n[nH]c1=S.
What is the InChIKey of 4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GGCOHJAXNODRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-6-8-9-7(12)10(6)4-3-5-11-2/h3-5H2,1-2H3,(H,9,12).
What are the key properties of 4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 187.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4988296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).