2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid

C19H20N4O2S — CID 58678370

IUPAC2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid
SMILESCn1cnnc1SCc1ccc(-c2ccc(CC(N)C(=O)O)cc2)cc1
InChIInChI=1S/C19H20N4O2S/c1-23-12-21-22-19(23)26-11-14-4-8-16(9-5-14)15-6-2-13(3-7-15)10-17(20)18(24)25/h2-9,12,17H,10-11,20H2,1H3,(H,24,25)
InChIKeyZSKJDBTVSQOAOS-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.73
Rot. Bonds7

About 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid

2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid (PubChem CID 58678370) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid
PubChem CID58678370
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid
SMILESCn1cnnc1SCc1ccc(-c2ccc(CC(N)C(=O)O)cc2)cc1
InChIInChI=1S/C19H20N4O2S/c1-23-12-21-22-19(23)26-11-14-4-8-16(9-5-14)15-6-2-13(3-7-15)10-17(20)18(24)25/h2-9,12,17H,10-11,20H2,1H3,(H,24,25)
InChIKeyZSKJDBTVSQOAOS-UHFFFAOYSA-N
XLogP2.73
TPSA94.03 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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid 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

(2S,3R)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-3-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanoic acid
CID 9893512
2-Amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 58678279
2-Amino-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]phenyl]propanoic acid
CID 58678310
2-Amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid
CID 58678315
2-Amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid
CID 58678327
2-Amino-3-[4-(4-ethylphenyl)phenyl]propanoic acid;3,4-dimethyl-1,2,4-triazole
CID 143236011
2-Amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine
CID 143236027
(2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 8902261
(2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 8902262
(2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 8902266
(2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 8902267
2-[[2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 16278701

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid (CID 58678370) is 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid is Cn1cnnc1SCc1ccc(-c2ccc(CC(N)C(=O)O)cc2)cc1.
What is the InChIKey of 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid?
The InChIKey is ZSKJDBTVSQOAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-23-12-21-22-19(23)26-11-14-4-8-16(9-5-14)15-6-2-13(3-7-15)10-17(20)18(24)25/h2-9,12,17H,10-11,20H2,1H3,(H,24,25).
What are the key properties of 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid?
2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 58678370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).