4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride

C18H20Cl2F3N7O2S — CID 118625095

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C18H19ClF3N7O2S.ClH/c1-24-6-7-25-32(30,31)12-4-2-10(3-5-12)15-13(18(20,21)22)8-11(9-14(15)19)26-17-27-16(23)28-29-17;/h2-5,8-9,24-25H,6-7H2,1H3,(H4,23,26,27,28,29);1H
InChIKeyVXXCKNMPYXYILS-UHFFFAOYSA-N
MW526.37 g/mol
LogP3.39
Rot. Bonds8

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 118625095) has the molecular formula C18H20Cl2F3N7O2S and a molecular weight of 526.37 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID118625095
Molecular FormulaC18H20Cl2F3N7O2S
Molecular Weight526.37 g/mol
Exact Mass525.07
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C18H19ClF3N7O2S.ClH/c1-24-6-7-25-32(30,31)12-4-2-10(3-5-12)15-13(18(20,21)22)8-11(9-14(15)19)26-17-27-16(23)28-29-17;/h2-5,8-9,24-25H,6-7H2,1H3,(H4,23,26,27,28,29);1H
InChIKeyVXXCKNMPYXYILS-UHFFFAOYSA-N
XLogP3.39
TPSA137.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 85470227
3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141410982
3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride
CID 118625300
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide
CID 118632576
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide
CID 90391408
3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 123784342
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
CID 90391240
tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
CID 161103383
6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 85470109

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride (CID 118625095) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride is CNCCNS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.Cl.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is VXXCKNMPYXYILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N7O2S.ClH/c1-24-6-7-25-32(30,31)12-4-2-10(3-5-12)15-13(18(20,21)22)8-11(9-14(15)19)26-17-27-16(23)28-29-17;/h2-5,8-9,24-25H,6-7H2,1H3,(H4,23,26,27,28,29);1H.
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 526.37 g/mol, XLogP of 3.39, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 118625095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).