1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane

C23H29ClN4O4S — CID 145397066

IUPAC1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane
SMILESCC.COc1cccc(OC)c1-n1c(NS(=O)Cc2cccc(Cl)c2)nnc1C1CCCO1
InChIInChI=1S/C21H23ClN4O4S.C2H6/c1-28-16-8-4-9-17(29-2)19(16)26-20(18-10-5-11-30-18)23-24-21(26)25-31(27)13-14-6-3-7-15(22)12-14;1-2/h3-4,6-9,12,18H,5,10-11,13H2,1-2H3,(H,24,25);1-2H3
InChIKeyDECBNOFPUPAGGA-UHFFFAOYSA-N
MW493.03 g/mol
LogP5.09
Rot. Bonds8

About 1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane

1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane (PubChem CID 145397066) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane
PubChem CID145397066
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Name1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane
SMILESCC.COc1cccc(OC)c1-n1c(NS(=O)Cc2cccc(Cl)c2)nnc1C1CCCO1
InChIInChI=1S/C21H23ClN4O4S.C2H6/c1-28-16-8-4-9-17(29-2)19(16)26-20(18-10-5-11-30-18)23-24-21(26)25-31(27)13-14-6-3-7-15(22)12-14;1-2/h3-4,6-9,12,18H,5,10-11,13H2,1-2H3,(H,24,25);1-2H3
InChIKeyDECBNOFPUPAGGA-UHFFFAOYSA-N
XLogP5.09
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26279520
(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
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
(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
CID 147861299
2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-5-ethoxypiperidin-1-yl]-5-fluoropyrimidine
CID 162024960
1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203640
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyphenyl)-5-[(2S)-oxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 159150154
[1-(3-chlorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82200344
N-[(3-chlorophenyl)methyl]oxolane-2-carboxamide
CID 2971265

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane?
The IUPAC name of 1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane (CID 145397066) is 1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane?
The canonical SMILES for 1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane is CC.COc1cccc(OC)c1-n1c(NS(=O)Cc2cccc(Cl)c2)nnc1C1CCCO1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane?
The InChIKey is DECBNOFPUPAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S.C2H6/c1-28-16-8-4-9-17(29-2)19(16)26-20(18-10-5-11-30-18)23-24-21(26)25-31(27)13-14-6-3-7-15(22)12-14;1-2/h3-4,6-9,12,18H,5,10-11,13H2,1-2H3,(H,24,25);1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane?
1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane has a molecular weight of 493.03 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]methanesulfinamide;ethane is sourced from PubChem (CID 145397066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).