2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid

C21H24N4O2S — CID 175428005

IUPAC2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2nnc(-c3ccc(N(C)C)cc3)n2C)cc1
InChIInChI=1S/C21H24N4O2S/c1-14(20(26)27)16-7-5-15(6-8-16)13-28-21-23-22-19(25(21)4)17-9-11-18(12-10-17)24(2)3/h5-12,14H,13H2,1-4H3,(H,26,27)
InChIKeySUFQHPWPSQRAER-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.03
Rot. Bonds7

About 2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid

2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid (PubChem CID 175428005) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid
PubChem CID175428005
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2nnc(-c3ccc(N(C)C)cc3)n2C)cc1
InChIInChI=1S/C21H24N4O2S/c1-14(20(26)27)16-7-5-15(6-8-16)13-28-21-23-22-19(25(21)4)17-9-11-18(12-10-17)24(2)3/h5-12,14H,13H2,1-4H3,(H,26,27)
InChIKeySUFQHPWPSQRAER-UHFFFAOYSA-N
XLogP4.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17384096
2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17264813
[4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005053
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 3228104
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
N,N-dimethyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518620
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3168857
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid (CID 175428005) is 2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CSc2nnc(-c3ccc(N(C)C)cc3)n2C)cc1.
What is the InChIKey of 2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is SUFQHPWPSQRAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14(20(26)27)16-7-5-15(6-8-16)13-28-21-23-22-19(25(21)4)17-9-11-18(12-10-17)24(2)3/h5-12,14H,13H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid?
2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 396.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 175428005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).