2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H20N4O2S — CID 4713754

IUPAC2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(C)c1NCc1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-13-7-6-8-14(2)18(13)20-11-16-21-22-19(26-12-17(24)25)23(16)15-9-4-3-5-10-15/h3-10,20H,11-12H2,1-2H3,(H,24,25)
InChIKeyCTUTWLFDUWRPMQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.67
Rot. Bonds7

About 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 4713754) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID4713754
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(C)c1NCc1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-13-7-6-8-14(2)18(13)20-11-16-21-22-19(26-12-17(24)25)23(16)15-9-4-3-5-10-15/h3-10,20H,11-12H2,1-2H3,(H,24,25)
InChIKeyCTUTWLFDUWRPMQ-UHFFFAOYSA-N
XLogP3.67
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3135931
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391720
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1143351
methyl 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40568292
2-[[5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391711
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167100
N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4853259
2-[[5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50965747

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 4713754) is 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cccc(C)c1NCc1nnc(SCC(=O)O)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CTUTWLFDUWRPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-7-6-8-14(2)18(13)20-11-16-21-22-19(26-12-17(24)25)23(16)15-9-4-3-5-10-15/h3-10,20H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 368.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4713754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).