2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

C22H18ClN5O2S — CID 2060514

IUPAC2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C22H18ClN5O2S/c23-16-6-4-5-15(13-16)21-26-27-22(28(21)24)31-14-20(29)25-17-9-11-19(12-10-17)30-18-7-2-1-3-8-18/h1-13H,14,24H2,(H,25,29)
InChIKeyMBTPWJRVQDKLDW-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.84
Rot. Bonds7

About 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 2060514) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
PubChem CID2060514
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C22H18ClN5O2S/c23-16-6-4-5-15(13-16)21-26-27-22(28(21)24)31-14-20(29)25-17-9-11-19(12-10-17)30-18-7-2-1-3-8-18/h1-13H,14,24H2,(H,25,29)
InChIKeyMBTPWJRVQDKLDW-UHFFFAOYSA-N
XLogP4.84
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (CID 2060514) is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is Nn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is MBTPWJRVQDKLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c23-16-6-4-5-15(13-16)21-26-27-22(28(21)24)31-14-20(29)25-17-9-11-19(12-10-17)30-18-7-2-1-3-8-18/h1-13H,14,24H2,(H,25,29).
What are the key properties of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 451.94 g/mol, XLogP of 4.84, 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-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 2060514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).