1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea

C17H10ClF6N5O3S — CID 56601073

IUPAC1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H10ClF6N5O3S/c18-9-1-3-10(4-2-9)25-15(30)28-33(31,32)12-7-5-11(6-8-12)29-13(16(19,20)21)26-27-14(29)17(22,23)24/h1-8H,(H2,25,28,30)
InChIKeyAEOAHYXDJZYSIW-UHFFFAOYSA-N
MW513.81 g/mol
LogP4.47
Rot. Bonds4

About 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea

1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea (PubChem CID 56601073) has the molecular formula C17H10ClF6N5O3S and a molecular weight of 513.81 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea
PubChem CID56601073
Molecular FormulaC17H10ClF6N5O3S
Molecular Weight513.81 g/mol
Exact Mass513.01
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H10ClF6N5O3S/c18-9-1-3-10(4-2-9)25-15(30)28-33(31,32)12-7-5-11(6-8-12)29-13(16(19,20)21)26-27-14(29)17(22,23)24/h1-8H,(H2,25,28,30)
InChIKeyAEOAHYXDJZYSIW-UHFFFAOYSA-N
XLogP4.47
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.81
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea (CID 56601073) is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea?
The InChIKey is AEOAHYXDJZYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF6N5O3S/c18-9-1-3-10(4-2-9)25-15(30)28-33(31,32)12-7-5-11(6-8-12)29-13(16(19,20)21)26-27-14(29)17(22,23)24/h1-8H,(H2,25,28,30).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea?
1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea has a molecular weight of 513.81 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea is sourced from PubChem (CID 56601073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).