N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide

C18H20N4O3S — CID 145396956

IUPACN-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide
SMILESCOc1cccc(OC)c1-n1cnnc1NS(=O)C(C)c1ccccc1
InChIInChI=1S/C18H20N4O3S/c1-13(14-8-5-4-6-9-14)26(23)21-18-20-19-12-22(18)17-15(24-2)10-7-11-16(17)25-3/h4-13H,1-3H3,(H,20,21)
InChIKeyUCECFOSWQIFUFF-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.12
Rot. Bonds7

About N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide

N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide (PubChem CID 145396956) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide
PubChem CID145396956
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide
SMILESCOc1cccc(OC)c1-n1cnnc1NS(=O)C(C)c1ccccc1
InChIInChI=1S/C18H20N4O3S/c1-13(14-8-5-4-6-9-14)26(23)21-18-20-19-12-22(18)17-15(24-2)10-7-11-16(17)25-3/h4-13H,1-3H3,(H,20,21)
InChIKeyUCECFOSWQIFUFF-UHFFFAOYSA-N
XLogP3.12
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide (CID 145396956) is N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide is COc1cccc(OC)c1-n1cnnc1NS(=O)C(C)c1ccccc1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide?
The InChIKey is UCECFOSWQIFUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-13(14-8-5-4-6-9-14)26(23)21-18-20-19-12-22(18)17-15(24-2)10-7-11-16(17)25-3/h4-13H,1-3H3,(H,20,21).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide?
N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide has a molecular weight of 372.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide is sourced from PubChem (CID 145396956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).