2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide

C19H18ClF2N5O2S — CID 2682621

IUPAC2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c(Cl)c1
InChIInChI=1S/C19H18ClF2N5O2S/c1-10-7-11(2)16(14(20)8-10)24-15(28)9-30-19-26-25-17(27(19)23)12-3-5-13(6-4-12)29-18(21)22/h3-8,18H,9,23H2,1-2H3,(H,24,28)
InChIKeyJJDZXRGMVGQALS-UHFFFAOYSA-N
MW453.90 g/mol
LogP4.26
Rot. Bonds7

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (PubChem CID 2682621) has the molecular formula C19H18ClF2N5O2S and a molecular weight of 453.90 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
PubChem CID2682621
Molecular FormulaC19H18ClF2N5O2S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c(Cl)c1
InChIInChI=1S/C19H18ClF2N5O2S/c1-10-7-11(2)16(14(20)8-10)24-15(28)9-30-19-26-25-17(27(19)23)12-3-5-13(6-4-12)29-18(21)22/h3-8,18H,9,23H2,1-2H3,(H,24,28)
InChIKeyJJDZXRGMVGQALS-UHFFFAOYSA-N
XLogP4.26
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 4974469
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2682632
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-[(2R)-3-methylbutan-2-yl]acetamide
CID 2650822
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-butan-2-ylacetamide
CID 18292551
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 126106395
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-tert-butylphenyl)acetamide
CID 2650814
propan-2-yl 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18271015
3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 18275369
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3476480
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042111

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-chloro-4,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (CID 2682621) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c(Cl)c1.
What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The InChIKey is JJDZXRGMVGQALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O2S/c1-10-7-11(2)16(14(20)8-10)24-15(28)9-30-19-26-25-17(27(19)23)12-3-5-13(6-4-12)29-18(21)22/h3-8,18H,9,23H2,1-2H3,(H,24,28).
What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide has a molecular weight of 453.90 g/mol, XLogP of 4.26, 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-chloro-4,6-dimethylphenyl)acetamide is sourced from PubChem (CID 2682621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).