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

C17H17F6N5O3S — CID 56601071

IUPAC1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H17F6N5O3S/c18-16(19,20)13-25-26-14(17(21,22)23)28(13)11-6-8-12(9-7-11)32(30,31)27-15(29)24-10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,24,27,29)
InChIKeyVMUOWQVKZFEBEA-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.63
Rot. Bonds4

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

1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea (PubChem CID 56601071) has the molecular formula C17H17F6N5O3S and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea
PubChem CID56601071
Molecular FormulaC17H17F6N5O3S
Molecular Weight485.41 g/mol
Exact Mass485.10
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H17F6N5O3S/c18-16(19,20)13-25-26-14(17(21,22)23)28(13)11-6-8-12(9-7-11)32(30,31)27-15(29)24-10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,24,27,29)
InChIKeyVMUOWQVKZFEBEA-UHFFFAOYSA-N
XLogP3.63
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]benzenesulfonamide
CID 56600865
N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide
CID 56600866
4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide
CID 56600867
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenyl-urea
CID 56601072
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea
CID 56601073
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methyl-thiourea
CID 56601074
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexyl-thiourea
CID 56601075
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenyl-thiourea
CID 56601076
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-fluorophenyl)thiourea
CID 56601268
(NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexylthiazolidin-2-ylidene)benzenesulfonamide
CID 71594726
(NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(3-cyclohexyl-4-oxo-thiazolidin-2-ylidene)benzenesulfonamide
CID 71594758
(NZ)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(4-oxo-3-phenyl-thiazolidin-2-ylidene)benzenesulfonamide
CID 71595162

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea (CID 56601071) is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea is O=C(NC1CCCCC1)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-cyclohexylurea?
The InChIKey is VMUOWQVKZFEBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N5O3S/c18-16(19,20)13-25-26-14(17(21,22)23)28(13)11-6-8-12(9-7-11)32(30,31)27-15(29)24-10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,24,27,29).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea?
1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexylurea has a molecular weight of 485.41 g/mol, XLogP of 3.63, 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-cyclohexylurea is sourced from PubChem (CID 56601071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).