3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C14H15N5OS — CID 3505443

IUPAC3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2cc(C)nn2C)n[nH]c1=S
InChIInChI=1S/C14H15N5OS/c1-9-8-11(18(2)17-9)13-15-16-14(21)19(13)10-6-4-5-7-12(10)20-3/h4-8H,1-3H3,(H,16,21)
InChIKeyDBVIMIMAFWRJIL-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.65
Rot. Bonds3

About 3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3505443) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3505443
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2cc(C)nn2C)n[nH]c1=S
InChIInChI=1S/C14H15N5OS/c1-9-8-11(18(2)17-9)13-15-16-14(21)19(13)10-6-4-5-7-12(10)20-3/h4-8H,1-3H3,(H,16,21)
InChIKeyDBVIMIMAFWRJIL-UHFFFAOYSA-N
XLogP2.65
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 3505443) is 3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-n1c(-c2cc(C)nn2C)n[nH]c1=S.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DBVIMIMAFWRJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-9-8-11(18(2)17-9)13-15-16-14(21)19(13)10-6-4-5-7-12(10)20-3/h4-8H,1-3H3,(H,16,21).
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3505443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).