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

C13H15N3O2S — CID 115390407

IUPAC4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2C2CC2)c(OC)c1
InChIInChI=1S/C13H15N3O2S/c1-17-9-5-6-10(11(7-9)18-2)12-14-15-13(19)16(12)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,15,19)
InChIKeyCVNNMZXRAJRJLJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.96
Rot. Bonds4

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

4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390407) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390407
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2C2CC2)c(OC)c1
InChIInChI=1S/C13H15N3O2S/c1-17-9-5-6-10(11(7-9)18-2)12-14-15-13(19)16(12)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,15,19)
InChIKeyCVNNMZXRAJRJLJ-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390371
3-(2,4-dimethoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184318
4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione
CID 115390265
3-(2,4-dimethoxyphenyl)-4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9025249
3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184111
5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole
CID 61336548
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390476
4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 116628946
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 59052418
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 115390407) is 4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2C2CC2)c(OC)c1.
What is the InChIKey of 4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CVNNMZXRAJRJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-17-9-5-6-10(11(7-9)18-2)12-14-15-13(19)16(12)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,15,19).
What are the key properties of 4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).