2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide

C20H22FN5OS — CID 4793006

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESCC(C)(C)c1nnc(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)n1N
InChIInChI=1S/C20H22FN5OS/c1-20(2,3)18-24-25-19(26(18)22)28-16(13-7-5-4-6-8-13)17(27)23-15-11-9-14(21)10-12-15/h4-12,16H,22H2,1-3H3,(H,23,27)
InChIKeyWMYXNPXBQLJEET-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.90
Rot. Bonds5

About 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 4793006) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
PubChem CID4793006
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESCC(C)(C)c1nnc(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)n1N
InChIInChI=1S/C20H22FN5OS/c1-20(2,3)18-24-25-19(26(18)22)28-16(13-7-5-4-6-8-13)17(27)23-15-11-9-14(21)10-12-15/h4-12,16H,22H2,1-3H3,(H,23,27)
InChIKeyWMYXNPXBQLJEET-UHFFFAOYSA-N
XLogP3.90
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 7638019
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 2647216
(2S)-N-(4-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 2505068
(2R)-N-(4-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 2505071
(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 2082114
N-(4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 3998130
(2R)-N-(4-fluorophenyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876820
(2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7876257
(2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41119066
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 55393619
(2S)-N-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41141675
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42972867

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide (CID 4793006) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide is CC(C)(C)c1nnc(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)n1N.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is WMYXNPXBQLJEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-20(2,3)18-24-25-19(26(18)22)28-16(13-7-5-4-6-8-13)17(27)23-15-11-9-14(21)10-12-15/h4-12,16H,22H2,1-3H3,(H,23,27).
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 399.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 4793006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).