5-(4-methylphenyl)thiatriazole

C8H7N3S — CID 15121693

IUPAC5-(4-methylphenyl)thiatriazole
SMILESCc1ccc(-c2nnns2)cc1
InChIInChI=1S/C8H7N3S/c1-6-2-4-7(5-3-6)8-9-10-11-12-8/h2-5H,1H3
InChIKeyNGMDCUSUNCVHCM-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.91
Rot. Bonds1

About 5-(4-methylphenyl)thiatriazole

5-(4-methylphenyl)thiatriazole (PubChem CID 15121693) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 5-(4-methylphenyl)thiatriazole.

Molecular Properties

Compound Name5-(4-methylphenyl)thiatriazole
PubChem CID15121693
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name5-(4-methylphenyl)thiatriazole
SMILESCc1ccc(-c2nnns2)cc1
InChIInChI=1S/C8H7N3S/c1-6-2-4-7(5-3-6)8-9-10-11-12-8/h2-5H,1H3
InChIKeyNGMDCUSUNCVHCM-UHFFFAOYSA-N
XLogP1.91
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-5-phenyl-1,3,4-thiadiazole
CID 97425
2-Chloro-5-phenyl-1,3,4-thiadiazole
CID 253145
2-Bromo-5-phenyl-1,3,4-thiadiazole
CID 13104117
5-Phenyl-1,2,3,4-thiatriazole
CID 141919
2-(Methylthio)-5-(P-tolyl)-1,3,4-thiadiazole
CID 3555790
2-Iodo-5-phenyl-1,3,4-thiadiazole
CID 63384141
(4-Methylphenyl)-(thiatriazol-5-yl)methanethione
CID 127036208
1,3,4-Thiadiazole, 2-isopropyl-5-phenyl-
CID 605161
2-Methylsulfanyl-5-phenyl-1,3,4-thiadiazole
CID 13586968
2,5-Bis(4-methylphenyl)-1,3,4-thiadiazole
CID 12680531
5-Phenyl-1,2,3,4-thiatriazole 3-oxide
CID 533869
2-Azido-5-(4-methylphenyl)-1,3,4-thiadiazole
CID 13592020

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)thiatriazole?
The IUPAC name of 5-(4-methylphenyl)thiatriazole (CID 15121693) is 5-(4-methylphenyl)thiatriazole.
What is the SMILES notation for 5-(4-methylphenyl)thiatriazole?
The canonical SMILES for 5-(4-methylphenyl)thiatriazole is Cc1ccc(-c2nnns2)cc1.
What is the InChIKey of 5-(4-methylphenyl)thiatriazole?
The InChIKey is NGMDCUSUNCVHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c1-6-2-4-7(5-3-6)8-9-10-11-12-8/h2-5H,1H3.
What are the key properties of 5-(4-methylphenyl)thiatriazole?
5-(4-methylphenyl)thiatriazole has a molecular weight of 177.23 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)thiatriazole is sourced from PubChem (CID 15121693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).