3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide

C14H11Cl2N5O2S — CID 2726548

IUPAC3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide
SMILESCSc1n[nH]c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1
InChIInChI=1S/C14H11Cl2N5O2S/c1-6-9(12(22)17-13-18-14(24-2)20-19-13)11(21-23-6)10-7(15)4-3-5-8(10)16/h3-5H,1-2H3,(H2,17,18,19,20,22)
InChIKeySWBDACXIDQFHKB-UHFFFAOYSA-N
MW384.25 g/mol
LogP4.05
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide (PubChem CID 2726548) has the molecular formula C14H11Cl2N5O2S and a molecular weight of 384.25 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide
PubChem CID2726548
Molecular FormulaC14H11Cl2N5O2S
Molecular Weight384.25 g/mol
Exact Mass383.00
IUPAC Name3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide
SMILESCSc1n[nH]c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1
InChIInChI=1S/C14H11Cl2N5O2S/c1-6-9(12(22)17-13-18-14(24-2)20-19-13)11(21-23-6)10-7(15)4-3-5-8(10)16/h3-5H,1-2H3,(H2,17,18,19,20,22)
InChIKeySWBDACXIDQFHKB-UHFFFAOYSA-N
XLogP4.05
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide (CID 2726548) is 3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide is CSc1n[nH]c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide?
The InChIKey is SWBDACXIDQFHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O2S/c1-6-9(12(22)17-13-18-14(24-2)20-19-13)11(21-23-6)10-7(15)4-3-5-8(10)16/h3-5H,1-2H3,(H2,17,18,19,20,22).
What are the key properties of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 384.25 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2726548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).