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

C19H20N4O3S — CID 4675632

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1OC
InChIInChI=1S/C19H20N4O3S/c1-13-20-21-19(27-12-14-7-5-4-6-8-14)23(13)22-18(24)15-9-10-16(25-2)17(11-15)26-3/h4-11H,12H2,1-3H3,(H,22,24)
InChIKeyDKLGKTFQSSACAI-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.28
Rot. Bonds7

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

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide (PubChem CID 4675632) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide
PubChem CID4675632
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1OC
InChIInChI=1S/C19H20N4O3S/c1-13-20-21-19(27-12-14-7-5-4-6-8-14)23(13)22-18(24)15-9-10-16(25-2)17(11-15)26-3/h4-11H,12H2,1-3H3,(H,22,24)
InChIKeyDKLGKTFQSSACAI-UHFFFAOYSA-N
XLogP3.28
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide (CID 4675632) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1OC.
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide?
The InChIKey is DKLGKTFQSSACAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-20-21-19(27-12-14-7-5-4-6-8-14)23(13)22-18(24)15-9-10-16(25-2)17(11-15)26-3/h4-11H,12H2,1-3H3,(H,22,24).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide has a molecular weight of 384.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 4675632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).