3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

C23H30Cl2F2N8O5S — CID 70137799

IUPAC3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H20N4O2.C11H10Cl2F2N4O3S/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h9H,4-8H2,1-3H3;3-4,10,17H,1-2H3
InChIKeyWEYVUTNPUCMKOD-UHFFFAOYSA-N
MW639.51 g/mol
LogP2.93
Rot. Bonds6

About 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 70137799) has the molecular formula C23H30Cl2F2N8O5S and a molecular weight of 639.51 g/mol. Its IUPAC name is 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
PubChem CID70137799
Molecular FormulaC23H30Cl2F2N8O5S
Molecular Weight639.51 g/mol
Exact Mass638.14
IUPAC Name3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H20N4O2.C11H10Cl2F2N4O3S/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h9H,4-8H2,1-3H3;3-4,10,17H,1-2H3
InChIKeyWEYVUTNPUCMKOD-UHFFFAOYSA-N
XLogP2.93
TPSA146.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 70137799) is 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is WEYVUTNPUCMKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2.C11H10Cl2F2N4O3S/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h9H,4-8H2,1-3H3;3-4,10,17H,1-2H3.
What are the key properties of 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 639.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 70137799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).