N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H19N5O2S — CID 7579906

IUPACN-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1-n1cccc1
InChIInChI=1S/C20H19N5O2S/c1-14-7-5-8-15(2)18(14)21-17(26)13-28-20-23-22-19(16-9-6-12-27-16)25(20)24-10-3-4-11-24/h3-12H,13H2,1-2H3,(H,21,26)
InChIKeyKDRBVGZPORMXLF-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.00
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7579906) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7579906
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1-n1cccc1
InChIInChI=1S/C20H19N5O2S/c1-14-7-5-8-15(2)18(14)21-17(26)13-28-20-23-22-19(16-9-6-12-27-16)25(20)24-10-3-4-11-24/h3-12H,13H2,1-2H3,(H,21,26)
InChIKeyKDRBVGZPORMXLF-UHFFFAOYSA-N
XLogP4.00
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2701619
N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7566456
N-(4-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7579918
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 21373757
N-(2-chloro-6-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 166185547
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16513702
N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
CID 9342731
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16822997
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 803006
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
CID 1423394
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 134046005
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 646603

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7579906) is N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1-n1cccc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KDRBVGZPORMXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-14-7-5-8-15(2)18(14)21-17(26)13-28-20-23-22-19(16-9-6-12-27-16)25(20)24-10-3-4-11-24/h3-12H,13H2,1-2H3,(H,21,26).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7579906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).