3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole

C12H13N5S — CID 84600000

IUPAC3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole
SMILESCc1nnc(Cn2ccc(-c3ccsc3)n2)n1C
InChIInChI=1S/C12H13N5S/c1-9-13-14-12(16(9)2)7-17-5-3-11(15-17)10-4-6-18-8-10/h3-6,8H,7H2,1-2H3
InChIKeyQDBHHRLMKAUFGD-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.10
Rot. Bonds3

About 3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole

3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole (PubChem CID 84600000) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole
PubChem CID84600000
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole
SMILESCc1nnc(Cn2ccc(-c3ccsc3)n2)n1C
InChIInChI=1S/C12H13N5S/c1-9-13-14-12(16(9)2)7-17-5-3-11(15-17)10-4-6-18-8-10/h3-6,8H,7H2,1-2H3
InChIKeyQDBHHRLMKAUFGD-UHFFFAOYSA-N
XLogP2.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole (CID 84600000) is 3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole is Cc1nnc(Cn2ccc(-c3ccsc3)n2)n1C.
What is the InChIKey of 3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole?
The InChIKey is QDBHHRLMKAUFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-9-13-14-12(16(9)2)7-17-5-3-11(15-17)10-4-6-18-8-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole?
3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole has a molecular weight of 259.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(3-thiophen-3-ylpyrazol-1-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 84600000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).