N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide

C17H13F3N4O3S — CID 52668628

IUPACN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2)n[nH]1
InChIInChI=1S/C17H13F3N4O3S/c1-10-21-15(24-23-10)12-3-2-4-13(9-12)22-16(25)11-5-7-14(8-6-11)28(26,27)17(18,19)20/h2-9H,1H3,(H,22,25)(H,21,23,24)
InChIKeyLPPCCBBIDLBAAO-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.33
Rot. Bonds4

About N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide

N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 52668628) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID52668628
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC NameN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2)n[nH]1
InChIInChI=1S/C17H13F3N4O3S/c1-10-21-15(24-23-10)12-3-2-4-13(9-12)22-16(25)11-5-7-14(8-6-11)28(26,27)17(18,19)20/h2-9H,1H3,(H,22,25)(H,21,23,24)
InChIKeyLPPCCBBIDLBAAO-UHFFFAOYSA-N
XLogP3.33
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfonyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 131927235
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 131900628
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 64525875
3-acetamido-4-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 87011024
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(tetrazol-1-yl)benzamide
CID 136578425
4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 60933061
2-methyl-5-[(2-methylphenyl)sulfamoyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 55982879
2,4-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 136578426
5-acetyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thiophene-2-carboxamide
CID 131930308
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
3,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 131928767
2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid
CID 167853726

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide (CID 52668628) is N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide is Cc1nc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2)n[nH]1.
What is the InChIKey of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is LPPCCBBIDLBAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c1-10-21-15(24-23-10)12-3-2-4-13(9-12)22-16(25)11-5-7-14(8-6-11)28(26,27)17(18,19)20/h2-9H,1H3,(H,22,25)(H,21,23,24).
What are the key properties of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide?
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 410.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 52668628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).