2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid

C21H24N3O3S+ — CID 1399702

IUPAC2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-[n+]2c(SCC(=O)O)n[nH]c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)15-7-5-14(6-8-15)19-22-23-20(28-13-18(25)26)24(19)16-9-11-17(27-4)12-10-16/h5-12H,13H2,1-4H3,(H,25,26)/p+1
InChIKeyYWUWFKXJDAVCET-UHFFFAOYSA-O
MW398.51 g/mol
LogP3.84
Rot. Bonds6

About 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid (PubChem CID 1399702) has the molecular formula C21H24N3O3S+ and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid
PubChem CID1399702
Molecular FormulaC21H24N3O3S+
Molecular Weight398.51 g/mol
Exact Mass398.15
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-[n+]2c(SCC(=O)O)n[nH]c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-21(2,3)15-7-5-14(6-8-15)19-22-23-20(28-13-18(25)26)24(19)16-9-11-17(27-4)12-10-16/h5-12H,13H2,1-4H3,(H,25,26)/p+1
InChIKeyYWUWFKXJDAVCET-UHFFFAOYSA-O
XLogP3.84
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 5122186
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 3887715
2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 46924384
3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 6165821
N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 4649542
2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3950139
4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 6277921
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 3884847
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 3431490
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135632090
4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
CID 4032077
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135614092

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid (CID 1399702) is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid is COc1ccc(-[n+]2c(SCC(=O)O)n[nH]c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid?
The InChIKey is YWUWFKXJDAVCET-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O3S/c1-21(2,3)15-7-5-14(6-8-15)19-22-23-20(28-13-18(25)26)24(19)16-9-11-17(27-4)12-10-16/h5-12H,13H2,1-4H3,(H,25,26)/p+1.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid?
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid has a molecular weight of 398.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1399702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).