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

C17H11F6N5O3S — CID 56601072

IUPAC1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea
SMILESO=C(Nc1ccccc1)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H11F6N5O3S/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/h1-9H,(H2,24,27,29)
InChIKeyICNFDBKZIXSWGS-UHFFFAOYSA-N
MW479.36 g/mol
LogP3.82
Rot. Bonds4

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

1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea (PubChem CID 56601072) has the molecular formula C17H11F6N5O3S and a molecular weight of 479.36 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea
PubChem CID56601072
Molecular FormulaC17H11F6N5O3S
Molecular Weight479.36 g/mol
Exact Mass479.05
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea
SMILESO=C(Nc1ccccc1)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C17H11F6N5O3S/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/h1-9H,(H2,24,27,29)
InChIKeyICNFDBKZIXSWGS-UHFFFAOYSA-N
XLogP3.82
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Amino-3-[[4-(aminosulfonyl)phenyl]amino]-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carboxamide
CID 5330811
5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide
CID 145998262
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 4841325
1-[5-Amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)urea
CID 155534247
1-[5-Amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-phenylurea
CID 155557925
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4422025
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2418288
N-(4-(N-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)sulfamoyl)phenyl)acetamide
CID 41568632
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-cyclohexyl-urea
CID 56601071

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea (CID 56601072) is 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea 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-phenylurea?
The InChIKey is ICNFDBKZIXSWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N5O3S/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/h1-9H,(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-phenylurea?
1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylurea has a molecular weight of 479.36 g/mol, XLogP of 3.82, 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-phenylurea is sourced from PubChem (CID 56601072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).