N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide

C21H24N4O2S — CID 5043097

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C21H24N4O2S/c1-3-4-14-27-19-12-10-18(11-13-19)20(26)24-25-16(2)22-23-21(25)28-15-17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3,(H,24,26)
InChIKeyPLXSENRZKQQARU-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.44
Rot. Bonds9

About N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide (PubChem CID 5043097) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide
PubChem CID5043097
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C21H24N4O2S/c1-3-4-14-27-19-12-10-18(11-13-19)20(26)24-25-16(2)22-23-21(25)28-15-17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3,(H,24,26)
InChIKeyPLXSENRZKQQARU-UHFFFAOYSA-N
XLogP4.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.44
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-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide (CID 5043097) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1.
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide?
The InChIKey is PLXSENRZKQQARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-4-14-27-19-12-10-18(11-13-19)20(26)24-25-16(2)22-23-21(25)28-15-17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3,(H,24,26).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide has a molecular weight of 396.52 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-4-butoxybenzamide is sourced from PubChem (CID 5043097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).