2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

C21H24FN5O3S — CID 4781116

IUPAC2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(CCN(C)C(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1OC
InChIInChI=1S/C21H24FN5O3S/c1-26(10-9-14-7-8-17(29-2)18(11-14)30-3)19(28)13-31-21-25-24-20(27(21)23)15-5-4-6-16(22)12-15/h4-8,11-12H,9-10,13,23H2,1-3H3
InChIKeyQWOVIMVAYZQWND-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.61
Rot. Bonds9

About 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide (PubChem CID 4781116) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
PubChem CID4781116
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(CCN(C)C(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1OC
InChIInChI=1S/C21H24FN5O3S/c1-26(10-9-14-7-8-17(29-2)18(11-14)30-3)19(28)13-31-21-25-24-20(27(21)23)15-5-4-6-16(22)12-15/h4-8,11-12H,9-10,13,23H2,1-3H3
InChIKeyQWOVIMVAYZQWND-UHFFFAOYSA-N
XLogP2.61
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 41219641
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 2566822
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46858833
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide
CID 7940358
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46858826
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1039844
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 7770078
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2646452
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-methylacetamide
CID 7171407
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2525104
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 662980
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 140567601

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide (CID 4781116) is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide is COc1ccc(CCN(C)C(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1OC.
What is the InChIKey of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The InChIKey is QWOVIMVAYZQWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-26(10-9-14-7-8-17(29-2)18(11-14)30-3)19(28)13-31-21-25-24-20(27(21)23)15-5-4-6-16(22)12-15/h4-8,11-12H,9-10,13,23H2,1-3H3.
What are the key properties of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide has a molecular weight of 445.52 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 4781116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).