2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

C18H15ClN6O3S — CID 3214031

IUPAC2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN6O3S/c1-10-16(24-28-23-10)20-15(26)9-29-18-22-21-17(14-6-7-27-11(14)2)25(18)13-5-3-4-12(19)8-13/h3-8H,9H2,1-2H3,(H,20,24,26)
InChIKeyKBVVCNVATZZJEA-UHFFFAOYSA-N
MW430.88 g/mol
LogP3.91
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (PubChem CID 3214031) has the molecular formula C18H15ClN6O3S and a molecular weight of 430.88 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
PubChem CID3214031
Molecular FormulaC18H15ClN6O3S
Molecular Weight430.88 g/mol
Exact Mass430.06
IUPAC Name2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN6O3S/c1-10-16(24-28-23-10)20-15(26)9-29-18-22-21-17(14-6-7-27-11(14)2)25(18)13-5-3-4-12(19)8-13/h3-8H,9H2,1-2H3,(H,20,24,26)
InChIKeyKBVVCNVATZZJEA-UHFFFAOYSA-N
XLogP3.91
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (CID 3214031) is 2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The InChIKey is KBVVCNVATZZJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3S/c1-10-16(24-28-23-10)20-15(26)9-29-18-22-21-17(14-6-7-27-11(14)2)25(18)13-5-3-4-12(19)8-13/h3-8H,9H2,1-2H3,(H,20,24,26).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide has a molecular weight of 430.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is sourced from PubChem (CID 3214031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).