5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide

C13H9F3N6OS — CID 92595661

IUPAC5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
SMILESCc1nnn(-c2ccccc2)c1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H9F3N6OS/c1-7-9(22(21-18-7)8-5-3-2-4-6-8)10(23)17-12-20-19-11(24-12)13(14,15)16/h2-6H,1H3,(H,17,20,23)
InChIKeyLXKWPVNTMGKNSA-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.70
Rot. Bonds3

About 5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide

5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide (PubChem CID 92595661) has the molecular formula C13H9F3N6OS and a molecular weight of 354.32 g/mol. Its IUPAC name is 5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
PubChem CID92595661
Molecular FormulaC13H9F3N6OS
Molecular Weight354.32 g/mol
Exact Mass354.05
IUPAC Name5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
SMILESCc1nnn(-c2ccccc2)c1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H9F3N6OS/c1-7-9(22(21-18-7)8-5-3-2-4-6-8)10(23)17-12-20-19-11(24-12)13(14,15)16/h2-6H,1H3,(H,17,20,23)
InChIKeyLXKWPVNTMGKNSA-UHFFFAOYSA-N
XLogP2.70
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077801
2-iodo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3386345
(2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2217909
4-chloro-1-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazole-5-carboxamide
CID 6467691
1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide
CID 52725726
2-phenylsulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 542592
3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 777614
3-(4-methoxyphenyl)-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazole-4-carboxamide
CID 38782559
1-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
CID 23610490
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-9H-xanthene-9-carboxamide
CID 1077837
3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 174629458
5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenyltriazole-4-carboxamide
CID 46973153

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide (CID 92595661) is 5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide is Cc1nnn(-c2ccccc2)c1C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide?
The InChIKey is LXKWPVNTMGKNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6OS/c1-7-9(22(21-18-7)8-5-3-2-4-6-8)10(23)17-12-20-19-11(24-12)13(14,15)16/h2-6H,1H3,(H,17,20,23).
What are the key properties of 5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide?
5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide has a molecular weight of 354.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 92595661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).