6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole

C9H6N4S — CID 67415178

IUPAC6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole
SMILESc1n[nH]c(-c2ccc3cnsc3c2)n1
InChIInChI=1S/C9H6N4S/c1-2-7-4-12-14-8(7)3-6(1)9-10-5-11-13-9/h1-5H,(H,10,11,13)
InChIKeyFXKPNFOGMMYWEM-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.08
Rot. Bonds1

About 6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole

6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole (PubChem CID 67415178) has the molecular formula C9H6N4S and a molecular weight of 202.24 g/mol. Its IUPAC name is 6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole
PubChem CID67415178
Molecular FormulaC9H6N4S
Molecular Weight202.24 g/mol
Exact Mass202.03
IUPAC Name6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole
SMILESc1n[nH]c(-c2ccc3cnsc3c2)n1
InChIInChI=1S/C9H6N4S/c1-2-7-4-12-14-8(7)3-6(1)9-10-5-11-13-9/h1-5H,(H,10,11,13)
InChIKeyFXKPNFOGMMYWEM-UHFFFAOYSA-N
XLogP2.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1H-1,2,4-triazol-5-yl)-1,2,3-benzothiadiazole
CID 67417076
5-(3,4-dichlorophenyl)-1H-1,2,4-triazole
CID 58503677
5-(4-bromophenyl)-1H-1,2,4-triazole
CID 46948734
2-fluoro-5-(1H-1,2,4-triazol-5-yl)pyridine
CID 91801574
2-chloro-5-(1H-1,2,4-triazol-5-yl)pyridine
CID 126673733
5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole
CID 58170519
5-(3-fluorophenyl)-1H-1,2,4-triazole
CID 53264352
5-(3-tert-butylphenyl)-1H-1,2,4-triazole
CID 58412583
[4-(1H-1,2,4-triazol-5-yl)phenyl]methanol
CID 57474693
[3-(1,2-benzothiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117336157
6-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-1,2-benzothiazole
CID 67089366
3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 22479813

Frequently Asked Questions

What is the IUPAC name of 6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole?
The IUPAC name of 6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole (CID 67415178) is 6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole.
What is the SMILES notation for 6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole?
The canonical SMILES for 6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole is c1n[nH]c(-c2ccc3cnsc3c2)n1.
What is the InChIKey of 6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole?
The InChIKey is FXKPNFOGMMYWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4S/c1-2-7-4-12-14-8(7)3-6(1)9-10-5-11-13-9/h1-5H,(H,10,11,13).
What are the key properties of 6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole?
6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole has a molecular weight of 202.24 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-1,2,4-triazol-5-yl)-1,2-benzothiazole is sourced from PubChem (CID 67415178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).