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

C24H24N4O2S — CID 2090455

IUPACN-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C24H24N4O2S/c1-17-9-6-10-18(2)22(17)25-21(29)14-8-16-31-24-27-26-23(20-13-7-15-30-20)28(24)19-11-4-3-5-12-19/h3-7,9-13,15H,8,14,16H2,1-2H3,(H,25,29)
InChIKeyFXMKXPISCBMQLL-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.66
Rot. Bonds8

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

N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 2090455) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID2090455
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C24H24N4O2S/c1-17-9-6-10-18(2)22(17)25-21(29)14-8-16-31-24-27-26-23(20-13-7-15-30-20)28(24)19-11-4-3-5-12-19/h3-7,9-13,15H,8,14,16H2,1-2H3,(H,25,29)
InChIKeyFXMKXPISCBMQLL-UHFFFAOYSA-N
XLogP5.66
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 2090455) is N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is FXMKXPISCBMQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-17-9-6-10-18(2)22(17)25-21(29)14-8-16-31-24-27-26-23(20-13-7-15-30-20)28(24)19-11-4-3-5-12-19/h3-7,9-13,15H,8,14,16H2,1-2H3,(H,25,29).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 432.55 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 2090455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).