2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C23H24ClF3N6OS — CID 59763715

IUPAC2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Sc3ccc(Cl)cc3)cc2C(F)(F)F)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H24ClF3N6OS/c1-15-28-21(31-22(29-15)33-10-8-32(9-11-33)12-13-34)30-20-7-6-18(14-19(20)23(25,26)27)35-17-4-2-16(24)3-5-17/h2-7,14,34H,8-13H2,1H3,(H,28,29,30,31)
InChIKeyVTYVAHOBZQRVHO-UHFFFAOYSA-N
MW525.00 g/mol
LogP4.86
Rot. Bonds7

About 2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 59763715) has the molecular formula C23H24ClF3N6OS and a molecular weight of 525.00 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID59763715
Molecular FormulaC23H24ClF3N6OS
Molecular Weight525.00 g/mol
Exact Mass524.14
IUPAC Name2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Sc3ccc(Cl)cc3)cc2C(F)(F)F)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H24ClF3N6OS/c1-15-28-21(31-22(29-15)33-10-8-32(9-11-33)12-13-34)30-20-7-6-18(14-19(20)23(25,26)27)35-17-4-2-16(24)3-5-17/h2-7,14,34H,8-13H2,1H3,(H,28,29,30,31)
InChIKeyVTYVAHOBZQRVHO-UHFFFAOYSA-N
XLogP4.86
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.00
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 59763715) is 2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2ccc(Sc3ccc(Cl)cc3)cc2C(F)(F)F)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is VTYVAHOBZQRVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6OS/c1-15-28-21(31-22(29-15)33-10-8-32(9-11-33)12-13-34)30-20-7-6-18(14-19(20)23(25,26)27)35-17-4-2-16(24)3-5-17/h2-7,14,34H,8-13H2,1H3,(H,28,29,30,31).
What are the key properties of 2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 525.00 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4-chlorophenyl)sulfanyl-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59763715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).