2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H20N4O2S — CID 1143173

IUPAC2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(NCc2nnc(SCC(=O)O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N4O2S/c1-13-3-7-15(8-4-13)20-11-17-21-22-19(26-12-18(24)25)23(17)16-9-5-14(2)6-10-16/h3-10,20H,11-12H2,1-2H3,(H,24,25)
InChIKeyJYHDLMDAFDBPFQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.67
Rot. Bonds7

About 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1143173) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1143173
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(NCc2nnc(SCC(=O)O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N4O2S/c1-13-3-7-15(8-4-13)20-11-17-21-22-19(26-12-18(24)25)23(17)16-9-5-14(2)6-10-16/h3-10,20H,11-12H2,1-2H3,(H,24,25)
InChIKeyJYHDLMDAFDBPFQ-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

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Related Compounds

3-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methylcyclohexyl)urea
CID 134817254
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 7862578
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 11836715
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
N-cyclopropyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465005
N-tert-Butyl-2-[4-(4-dimethylamino-benzylamino)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1017363
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655587

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1143173) is 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(NCc2nnc(SCC(=O)O)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JYHDLMDAFDBPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-3-7-15(8-4-13)20-11-17-21-22-19(26-12-18(24)25)23(17)16-9-5-14(2)6-10-16/h3-10,20H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-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-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1143173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).