2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

C15H17F2N5O3S — CID 7876318

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1N
InChIInChI=1S/C15H17F2N5O3S/c1-14(2,3)12-20-21-13(22(12)18)26-7-11(23)19-8-4-5-9-10(6-8)25-15(16,17)24-9/h4-6H,7,18H2,1-3H3,(H,19,23)
InChIKeyYNFGXTVXYXJXKU-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.34
Rot. Bonds4

About 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 7876318) has the molecular formula C15H17F2N5O3S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
PubChem CID7876318
Molecular FormulaC15H17F2N5O3S
Molecular Weight385.40 g/mol
Exact Mass385.10
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1N
InChIInChI=1S/C15H17F2N5O3S/c1-14(2,3)12-20-21-13(22(12)18)26-7-11(23)19-8-4-5-9-10(6-8)25-15(16,17)24-9/h4-6H,7,18H2,1-3H3,(H,19,23)
InChIKeyYNFGXTVXYXJXKU-UHFFFAOYSA-N
XLogP2.34
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 7977646
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2425975
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2529885
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 35975991
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 27136128
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910792
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7876445
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4676159
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25380155
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7876516

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 7876318) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is CC(C)(C)c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1N.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is YNFGXTVXYXJXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O3S/c1-14(2,3)12-20-21-13(22(12)18)26-7-11(23)19-8-4-5-9-10(6-8)25-15(16,17)24-9/h4-6H,7,18H2,1-3H3,(H,19,23).
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 385.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 7876318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).