2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide

C19H19ClFN5O2S — CID 92546870

IUPAC2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2F)n1N
InChIInChI=1S/C19H19ClFN5O2S/c1-11-4-3-5-12(2)18(11)28-9-16-24-25-19(26(16)22)29-10-17(27)23-15-8-13(20)6-7-14(15)21/h3-8H,9-10,22H2,1-2H3,(H,23,27)
InChIKeyUAECMDHWZQAJMJ-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.71
Rot. Bonds7

About 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide (PubChem CID 92546870) has the molecular formula C19H19ClFN5O2S and a molecular weight of 435.91 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
PubChem CID92546870
Molecular FormulaC19H19ClFN5O2S
Molecular Weight435.91 g/mol
Exact Mass435.09
IUPAC Name2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2F)n1N
InChIInChI=1S/C19H19ClFN5O2S/c1-11-4-3-5-12(2)18(11)28-9-16-24-25-19(26(16)22)29-10-17(27)23-15-8-13(20)6-7-14(15)21/h3-8H,9-10,22H2,1-2H3,(H,23,27)
InChIKeyUAECMDHWZQAJMJ-UHFFFAOYSA-N
XLogP3.71
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 46819145
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 34883337
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8614775
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8614721
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16542868
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 6500221
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 16542750
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 16959087
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2603871
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24501504
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 7846484
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 27996301

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide (CID 92546870) is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide is Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2F)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide?
The InChIKey is UAECMDHWZQAJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O2S/c1-11-4-3-5-12(2)18(11)28-9-16-24-25-19(26(16)22)29-10-17(27)23-15-8-13(20)6-7-14(15)21/h3-8H,9-10,22H2,1-2H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide?
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide has a molecular weight of 435.91 g/mol, XLogP of 3.71, 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-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 92546870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).