4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole

C9H7N5S — CID 102109689

IUPAC4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole
SMILESCn1cc(-c2cccc3nsnc23)nn1
InChIInChI=1S/C9H7N5S/c1-14-5-8(10-13-14)6-3-2-4-7-9(6)12-15-11-7/h2-5H,1H3
InChIKeyFBTWSOKXMAGJBO-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.49
Rot. Bonds1

About 4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole

4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole (PubChem CID 102109689) has the molecular formula C9H7N5S and a molecular weight of 217.26 g/mol. Its IUPAC name is 4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole
PubChem CID102109689
Molecular FormulaC9H7N5S
Molecular Weight217.26 g/mol
Exact Mass217.04
IUPAC Name4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole
SMILESCn1cc(-c2cccc3nsnc23)nn1
InChIInChI=1S/C9H7N5S/c1-14-5-8(10-13-14)6-3-2-4-7-9(6)12-15-11-7/h2-5H,1H3
InChIKeyFBTWSOKXMAGJBO-UHFFFAOYSA-N
XLogP1.49
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-tert-butyl-2-methylphenyl)-1-methyltriazole
CID 118462834
4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
CID 132539034
4-(2,1,3-benzothiadiazol-4-yl)-1H-indole-2-carboxamide
CID 167925118
3-(1-methyltriazol-4-yl)aniline
CID 89194018
1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]triazole
CID 166267992
4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one
CID 57330469
1-methyl-2-(1-methyltriazol-4-yl)benzimidazole-4-carbonitrile
CID 112735729
4-ethynyl-2,1,3-benzothiadiazole
CID 59560500
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 17371538
4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole
CID 164858559
5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione
CID 123549205
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4851125

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole (CID 102109689) is 4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole is Cn1cc(-c2cccc3nsnc23)nn1.
What is the InChIKey of 4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole?
The InChIKey is FBTWSOKXMAGJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5S/c1-14-5-8(10-13-14)6-3-2-4-7-9(6)12-15-11-7/h2-5H,1H3.
What are the key properties of 4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole?
4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole has a molecular weight of 217.26 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltriazol-4-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 102109689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).