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

C18H17N3O2S — CID 865514

IUPAC2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2c(SCC(=O)O)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C18H17N3O2S/c1-12-6-8-15(9-7-12)21-17(14-5-3-4-13(2)10-14)19-20-18(21)24-11-16(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyIECCCUFEZQWHKX-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.73
Rot. Bonds5

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

2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 865514) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID865514
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(-n2c(SCC(=O)O)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C18H17N3O2S/c1-12-6-8-15(9-7-12)21-17(14-5-3-4-13(2)10-14)19-20-18(21)24-11-16(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyIECCCUFEZQWHKX-UHFFFAOYSA-N
XLogP3.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 865514) is 2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(-n2c(SCC(=O)O)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IECCCUFEZQWHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-6-8-15(9-7-12)21-17(14-5-3-4-13(2)10-14)19-20-18(21)24-11-16(22)23/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 339.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 865514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).