1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide

C16H13F3N4O3S — CID 139753863

IUPAC1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide
SMILESCn1c(Oc2ccc(NS(=O)(=O)C(F)(F)F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C16H13F3N4O3S/c1-23-14(11-5-3-2-4-6-11)20-21-15(23)26-13-9-7-12(8-10-13)22-27(24,25)16(17,18)19/h2-10,22H,1H3
InChIKeySMZTZJDRMLUDHP-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.54
Rot. Bonds5

About 1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide (PubChem CID 139753863) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide
PubChem CID139753863
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide
SMILESCn1c(Oc2ccc(NS(=O)(=O)C(F)(F)F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C16H13F3N4O3S/c1-23-14(11-5-3-2-4-6-11)20-21-15(23)26-13-9-7-12(8-10-13)22-27(24,25)16(17,18)19/h2-10,22H,1H3
InChIKeySMZTZJDRMLUDHP-UHFFFAOYSA-N
XLogP3.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide
CID 2999786
1-(4-Methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1h-1,2,4-triazole
CID 139033802
1-(4-methoxy-phenyl)-5-(4-aminosulfonyl-phenyl)-3-trifluoromethyl-1H-1,2,4-triazole
CID 9908822
N-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]sulfonylacetamide
CID 15491020
4-(1-(4-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-3-yl)aniline
CID 57824490
methyl-{4-[1-(4-trifluoromethoxyphenyl)-1H-[1,2,4]triazol-3-yl]-phenyl}-amine
CID 66969086
4-[1-[4-(1,1,2-Trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
CID 66969263
4-[5-[2-(2,4-Difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoroaniline
CID 68348404
3-[5-(3-Trifluoromethoxy-phenyl)-4-(2-trimethylsilanyl-ethoxymethyl)-4H-[1,2,4]triazol-3-yl]-phenylamine
CID 68631092
N-[3-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenoxy]propyl]methanesulfonamide
CID 69863927
N-[3-[4-[2-(4-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]phenoxy]propyl]methanesulfonamide
CID 69864735
3-Fluoro-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]aniline
CID 70244396

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide (CID 139753863) is 1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide is Cn1c(Oc2ccc(NS(=O)(=O)C(F)(F)F)cc2)nnc1-c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide?
The InChIKey is SMZTZJDRMLUDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-23-14(11-5-3-2-4-6-11)20-21-15(23)26-13-9-7-12(8-10-13)22-27(24,25)16(17,18)19/h2-10,22H,1H3.
What are the key properties of 1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide has a molecular weight of 398.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 139753863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).