1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea

C17H17F3N6O5S — CID 23039271

IUPAC1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea
SMILESC#CCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1
InChIInChI=1S/C17H17F3N6O5S/c1-4-9-30-11-7-5-6-8-12(11)32(28,29)25-15(27)22-13-21-14(26(2)3)24-16(23-13)31-10-17(18,19)20/h1,5-8H,9-10H2,2-3H3,(H2,21,22,23,24,25,27)
InChIKeyXGYCUVHDCFUPAH-UHFFFAOYSA-N
MW474.42 g/mol
LogP1.40
Rot. Bonds8

About 1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea

1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea (PubChem CID 23039271) has the molecular formula C17H17F3N6O5S and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea
PubChem CID23039271
Molecular FormulaC17H17F3N6O5S
Molecular Weight474.42 g/mol
Exact Mass474.09
IUPAC Name1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea
SMILESC#CCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1
InChIInChI=1S/C17H17F3N6O5S/c1-4-9-30-11-7-5-6-8-12(11)32(28,29)25-15(27)22-13-21-14(26(2)3)24-16(23-13)31-10-17(18,19)20/h1,5-8H,9-10H2,2-3H3,(H2,21,22,23,24,25,27)
InChIKeyXGYCUVHDCFUPAH-UHFFFAOYSA-N
XLogP1.40
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea
CID 13472956
1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 13321801
1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 70527394
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 173067641
2-N,2-N,4-N-trimethyl-6-prop-2-ynoxy-1,3,5-triazine-2,4-diamine
CID 80861381
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride
CID 173259349
ethyl 2-[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methylsulfamoyl]-3-methylbenzoate
CID 88521984
1-(2-chlorophenyl)sulfonyl-3-(4-ethoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 1376682
1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea
CID 110189814
N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 121137624

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea?
The IUPAC name of 1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea (CID 23039271) is 1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea.
What is the SMILES notation for 1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea?
The canonical SMILES for 1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea is C#CCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1.
What is the InChIKey of 1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea?
The InChIKey is XGYCUVHDCFUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O5S/c1-4-9-30-11-7-5-6-8-12(11)32(28,29)25-15(27)22-13-21-14(26(2)3)24-16(23-13)31-10-17(18,19)20/h1,5-8H,9-10H2,2-3H3,(H2,21,22,23,24,25,27).
What are the key properties of 1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea?
1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea has a molecular weight of 474.42 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea is sourced from PubChem (CID 23039271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).