2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide

C16H18N6O3S — CID 2517490

IUPAC2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cc1noc(CSc2nnc(C)n2C)n1
InChIInChI=1S/C16H18N6O3S/c1-10-19-20-16(22(10)2)26-9-15-18-13(21-25-15)8-14(23)17-11-6-4-5-7-12(11)24-3/h4-7H,8-9H2,1-3H3,(H,17,23)
InChIKeyWZFFCMDHFPACQJ-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.99
Rot. Bonds7

About 2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide

2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 2517490) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID2517490
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Name2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cc1noc(CSc2nnc(C)n2C)n1
InChIInChI=1S/C16H18N6O3S/c1-10-19-20-16(22(10)2)26-9-15-18-13(21-25-15)8-14(23)17-11-6-4-5-7-12(11)24-3/h4-7H,8-9H2,1-3H3,(H,17,23)
InChIKeyWZFFCMDHFPACQJ-UHFFFAOYSA-N
XLogP1.99
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide (CID 2517490) is 2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cc1noc(CSc2nnc(C)n2C)n1.
What is the InChIKey of 2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is WZFFCMDHFPACQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-10-19-20-16(22(10)2)26-9-15-18-13(21-25-15)8-14(23)17-11-6-4-5-7-12(11)24-3/h4-7H,8-9H2,1-3H3,(H,17,23).
What are the key properties of 2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide?
2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 374.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2517490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).