2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide

C21H23F2N5O2S — CID 2650814

IUPAC2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide
SMILESCC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N
InChIInChI=1S/C21H23F2N5O2S/c1-21(2,3)15-6-4-5-7-16(15)25-17(29)12-31-20-27-26-18(28(20)24)13-8-10-14(11-9-13)30-19(22)23/h4-11,19H,12,24H2,1-3H3,(H,25,29)
InChIKeyWYTPDXBFYZISRL-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.29
Rot. Bonds7

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide (PubChem CID 2650814) has the molecular formula C21H23F2N5O2S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide
PubChem CID2650814
Molecular FormulaC21H23F2N5O2S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide
SMILESCC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N
InChIInChI=1S/C21H23F2N5O2S/c1-21(2,3)15-6-4-5-7-16(15)25-17(29)12-31-20-27-26-18(28(20)24)13-8-10-14(11-9-13)30-19(22)23/h4-11,19H,12,24H2,1-3H3,(H,25,29)
InChIKeyWYTPDXBFYZISRL-UHFFFAOYSA-N
XLogP4.29
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2682632
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 78763109
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 2691479
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2650822
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 16599554
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16600806
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 18292551
N-(2-tert-butylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2481849
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2682621
methyl 2-[[2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2644689
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3476480
propan-2-yl 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18271015

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide (CID 2650814) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide is CC(C)(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide?
The InChIKey is WYTPDXBFYZISRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2S/c1-21(2,3)15-6-4-5-7-16(15)25-17(29)12-31-20-27-26-18(28(20)24)13-8-10-14(11-9-13)30-19(22)23/h4-11,19H,12,24H2,1-3H3,(H,25,29).
What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide?
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide has a molecular weight of 447.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide is sourced from PubChem (CID 2650814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).