3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C13H15N3O2S — CID 29071766

IUPAC3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(C3CC3)n[nH]c2=S)c1
InChIInChI=1S/C13H15N3O2S/c1-17-9-5-6-11(18-2)10(7-9)16-12(8-3-4-8)14-15-13(16)19/h5-8H,3-4H2,1-2H3,(H,15,19)
InChIKeyORHLRXFQYABBQF-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.82
Rot. Bonds4

About 3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 29071766) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID29071766
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(C3CC3)n[nH]c2=S)c1
InChIInChI=1S/C13H15N3O2S/c1-17-9-5-6-11(18-2)10(7-9)16-12(8-3-4-8)14-15-13(16)19/h5-8H,3-4H2,1-2H3,(H,15,19)
InChIKeyORHLRXFQYABBQF-UHFFFAOYSA-N
XLogP2.82
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 29071766) is 3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(OC)c(-n2c(C3CC3)n[nH]c2=S)c1.
What is the InChIKey of 3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ORHLRXFQYABBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-17-9-5-6-11(18-2)10(7-9)16-12(8-3-4-8)14-15-13(16)19/h5-8H,3-4H2,1-2H3,(H,15,19).
What are the key properties of 3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29071766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).