N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide

C17H16ClF3N6O2S — CID 118625190

IUPACN-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)c1
InChIInChI=1S/C17H16ClF3N6O2S/c1-30(28,29)23-8-9-3-2-4-10(5-9)14-12(17(19,20)21)6-11(7-13(14)18)24-16-25-15(22)26-27-16/h2-7,23H,8H2,1H3,(H4,22,24,25,26,27)
InChIKeyVHFAYUAQDGEOGF-UHFFFAOYSA-N
MW460.87 g/mol
LogP3.52
Rot. Bonds6

About N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide

N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide (PubChem CID 118625190) has the molecular formula C17H16ClF3N6O2S and a molecular weight of 460.87 g/mol. Its IUPAC name is N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide
PubChem CID118625190
Molecular FormulaC17H16ClF3N6O2S
Molecular Weight460.87 g/mol
Exact Mass460.07
IUPAC NameN-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)c1
InChIInChI=1S/C17H16ClF3N6O2S/c1-30(28,29)23-8-9-3-2-4-10(5-9)14-12(17(19,20)21)6-11(7-13(14)18)24-16-25-15(22)26-27-16/h2-7,23H,8H2,1H3,(H4,22,24,25,26,27)
InChIKeyVHFAYUAQDGEOGF-UHFFFAOYSA-N
XLogP3.52
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide (CID 118625190) is N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)c1.
What is the InChIKey of N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide?
The InChIKey is VHFAYUAQDGEOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O2S/c1-30(28,29)23-8-9-3-2-4-10(5-9)14-12(17(19,20)21)6-11(7-13(14)18)24-16-25-15(22)26-27-16/h2-7,23H,8H2,1H3,(H4,22,24,25,26,27).
What are the key properties of N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide?
N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide has a molecular weight of 460.87 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 118625190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).