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

C17H10ClF6N5O2S2 — CID 56601267

IUPAC1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea
SMILESO=S(=O)(NC(=S)Nc1ccc(Cl)cc1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H10ClF6N5O2S2/c18-9-1-3-10(4-2-9)25-15(32)28-33(30,31)12-7-5-11(6-8-12)29-13(16(19,20)21)26-27-14(29)17(22,23)24/h1-8H,(H2,25,28,32)
InChIKeyYOHRDQCWKYYGEX-UHFFFAOYSA-N
MW529.88 g/mol
LogP4.63
Rot. Bonds4

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

1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea (PubChem CID 56601267) has the molecular formula C17H10ClF6N5O2S2 and a molecular weight of 529.88 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea
PubChem CID56601267
Molecular FormulaC17H10ClF6N5O2S2
Molecular Weight529.88 g/mol
Exact Mass528.99
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea
SMILESO=S(=O)(NC(=S)Nc1ccc(Cl)cc1)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H10ClF6N5O2S2/c18-9-1-3-10(4-2-9)25-15(32)28-33(30,31)12-7-5-11(6-8-12)29-13(16(19,20)21)26-27-14(29)17(22,23)24/h1-8H,(H2,25,28,32)
InChIKeyYOHRDQCWKYYGEX-UHFFFAOYSA-N
XLogP4.63
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.88
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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)thiourea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea (CID 56601267) is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea is O=S(=O)(NC(=S)Nc1ccc(Cl)cc1)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)thiourea?
The InChIKey is YOHRDQCWKYYGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF6N5O2S2/c18-9-1-3-10(4-2-9)25-15(32)28-33(30,31)12-7-5-11(6-8-12)29-13(16(19,20)21)26-27-14(29)17(22,23)24/h1-8H,(H2,25,28,32).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea?
1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)thiourea has a molecular weight of 529.88 g/mol, XLogP of 4.63, 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)thiourea is sourced from PubChem (CID 56601267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).