2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C20H21N7OS — CID 1165927

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1C
InChIInChI=1S/C20H21N7OS/c1-13-7-6-9-15(14(13)2)21-19(28)12-29-20-24-23-18(26(20)3)11-27-17-10-5-4-8-16(17)22-25-27/h4-10H,11-12H2,1-3H3,(H,21,28)
InChIKeyJJFIDXYWTATEDL-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.96
Rot. Bonds6

About 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 1165927) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID1165927
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1C
InChIInChI=1S/C20H21N7OS/c1-13-7-6-9-15(14(13)2)21-19(28)12-29-20-24-23-18(26(20)3)11-27-17-10-5-4-8-16(17)22-25-27/h4-10H,11-12H2,1-3H3,(H,21,28)
InChIKeyJJFIDXYWTATEDL-UHFFFAOYSA-N
XLogP2.96
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 1165998
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 1165986
methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23800677
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126163095
N-[4-[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 653908
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1165947
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1176632
N-(2,3-dimethylphenyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1149271
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1164253
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 648945
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 18773646
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166234

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 1165927) is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1C.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is JJFIDXYWTATEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-13-7-6-9-15(14(13)2)21-19(28)12-29-20-24-23-18(26(20)3)11-27-17-10-5-4-8-16(17)22-25-27/h4-10H,11-12H2,1-3H3,(H,21,28).
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 407.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 1165927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).