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

C20H22FN5O3S — CID 41219641

IUPAC2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1OC
InChIInChI=1S/C20H22FN5O3S/c1-28-16-7-6-13(10-17(16)29-2)8-9-23-18(27)12-30-20-25-24-19(26(20)22)14-4-3-5-15(21)11-14/h3-7,10-11H,8-9,12,22H2,1-2H3,(H,23,27)
InChIKeyZOACDQDOAOKLGM-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.27
Rot. Bonds9

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

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 41219641) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 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]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID41219641
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1OC
InChIInChI=1S/C20H22FN5O3S/c1-28-16-7-6-13(10-17(16)29-2)8-9-23-18(27)12-30-20-25-24-19(26(20)22)14-4-3-5-15(21)11-14/h3-7,10-11H,8-9,12,22H2,1-2H3,(H,23,27)
InChIKeyZOACDQDOAOKLGM-UHFFFAOYSA-N
XLogP2.27
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2525104
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 4781116
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46858826
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46858833
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2590804
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7731000
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500733
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7196821
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7397978
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866

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]acetamide?
The IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 41219641) is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
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]acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=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]acetamide?
The InChIKey is ZOACDQDOAOKLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-28-16-7-6-13(10-17(16)29-2)8-9-23-18(27)12-30-20-25-24-19(26(20)22)14-4-3-5-15(21)11-14/h3-7,10-11H,8-9,12,22H2,1-2H3,(H,23,27).
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]acetamide?
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 431.49 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 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]acetamide is sourced from PubChem (CID 41219641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).