N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide

C22H28N6O4S — CID 145397144

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)C(C)Cc2cnc(C)cn2)nnc1C1CCCO1
InChIInChI=1S/C22H28N6O4S/c1-14-12-24-16(13-23-14)11-15(2)33(29)27-22-26-25-21(19-9-6-10-32-19)28(22)20-17(30-3)7-5-8-18(20)31-4/h5,7-8,12-13,15,19H,6,9-11H2,1-4H3,(H,26,27)
InChIKeyPEBUTYNEPMMKFQ-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.94
Rot. Bonds9

About N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide

N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide (PubChem CID 145397144) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide
PubChem CID145397144
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)C(C)Cc2cnc(C)cn2)nnc1C1CCCO1
InChIInChI=1S/C22H28N6O4S/c1-14-12-24-16(13-23-14)11-15(2)33(29)27-22-26-25-21(19-9-6-10-32-19)28(22)20-17(30-3)7-5-8-18(20)31-4/h5,7-8,12-13,15,19H,6,9-11H2,1-4H3,(H,26,27)
InChIKeyPEBUTYNEPMMKFQ-UHFFFAOYSA-N
XLogP2.94
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrimidin-2-yl)butan-2-ylsulfanyl]-5-(oxolan-2-yl)-1,2,4-triazol-3-amine
CID 155052164
1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane
CID 145397066
N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane
CID 145397030
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 159356781
4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol
CID 145397243
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158138311
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide
CID 145190984
(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
CID 155052165
N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 139508979
N-[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 140875634
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 134559004
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 160843866

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide (CID 145397144) is N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide is COc1cccc(OC)c1-n1c(NS(=O)C(C)Cc2cnc(C)cn2)nnc1C1CCCO1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide?
The InChIKey is PEBUTYNEPMMKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-14-12-24-16(13-23-14)11-15(2)33(29)27-22-26-25-21(19-9-6-10-32-19)28(22)20-17(30-3)7-5-8-18(20)31-4/h5,7-8,12-13,15,19H,6,9-11H2,1-4H3,(H,26,27).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide?
N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide has a molecular weight of 472.57 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfinamide is sourced from PubChem (CID 145397144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).