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

C16H16N4O2S — CID 3153461

IUPACN-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)c(C)c1
InChIInChI=1S/C16H16N4O2S/c1-10-5-6-12(11(2)8-10)17-14(21)9-23-16-18-15(19-20-16)13-4-3-7-22-13/h3-8H,9H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyIEMBBIYZXMOQLN-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.41
Rot. Bonds5

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

N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3153461) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3153461
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)c(C)c1
InChIInChI=1S/C16H16N4O2S/c1-10-5-6-12(11(2)8-10)17-14(21)9-23-16-18-15(19-20-16)13-4-3-7-22-13/h3-8H,9H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyIEMBBIYZXMOQLN-UHFFFAOYSA-N
XLogP3.41
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3153461) is N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IEMBBIYZXMOQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-5-6-12(11(2)8-10)17-14(21)9-23-16-18-15(19-20-16)13-4-3-7-22-13/h3-8H,9H2,1-2H3,(H,17,21)(H,18,19,20).
What are the key properties of N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 328.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3153461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).