3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C20H20ClF3N6O2S — CID 85469770

IUPAC3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)N1Cc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2S1(=O)=O
InChIInChI=1S/C20H20ClF3N6O2S/c1-19(2,3)30-9-11-5-4-10(6-15(11)33(30,31)32)16-13(20(22,23)24)7-12(8-14(16)21)26-18-27-17(25)28-29-18/h4-8H,9H2,1-3H3,(H4,25,26,27,28,29)
InChIKeyIOJUDVFVVGDWOS-UHFFFAOYSA-N
MW500.93 g/mol
LogP4.77
Rot. Bonds3

About 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85469770) has the molecular formula C20H20ClF3N6O2S and a molecular weight of 500.93 g/mol. Its IUPAC name is 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85469770
Molecular FormulaC20H20ClF3N6O2S
Molecular Weight500.93 g/mol
Exact Mass500.10
IUPAC Name3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)N1Cc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2S1(=O)=O
InChIInChI=1S/C20H20ClF3N6O2S/c1-19(2,3)30-9-11-5-4-10(6-15(11)33(30,31)32)16-13(20(22,23)24)7-12(8-14(16)21)26-18-27-17(25)28-29-18/h4-8H,9H2,1-3H3,(H4,25,26,27,28,29)
InChIKeyIOJUDVFVVGDWOS-UHFFFAOYSA-N
XLogP4.77
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85469770) is 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CC(C)(C)N1Cc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2S1(=O)=O.
What is the InChIKey of 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is IOJUDVFVVGDWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2S/c1-19(2,3)30-9-11-5-4-10(6-15(11)33(30,31)32)16-13(20(22,23)24)7-12(8-14(16)21)26-18-27-17(25)28-29-18/h4-8H,9H2,1-3H3,(H4,25,26,27,28,29).
What are the key properties of 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 500.93 g/mol, XLogP of 4.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85469770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).