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

C20H14ClN3O2S — CID 71762042

IUPAC2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc3ccccc3c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H14ClN3O2S/c21-16-6-3-7-17(11-16)24-19(22-23-20(24)27-12-18(25)26)15-9-8-13-4-1-2-5-14(13)10-15/h1-11H,12H2,(H,25,26)
InChIKeyTUADFQJFCVEBHW-UHFFFAOYSA-N
MW395.87 g/mol
LogP4.92
Rot. Bonds5

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

2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71762042) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71762042
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC Name2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc3ccccc3c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H14ClN3O2S/c21-16-6-3-7-17(11-16)24-19(22-23-20(24)27-12-18(25)26)15-9-8-13-4-1-2-5-14(13)10-15/h1-11H,12H2,(H,25,26)
InChIKeyTUADFQJFCVEBHW-UHFFFAOYSA-N
XLogP4.92
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71762042) is 2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc3ccccc3c2)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is TUADFQJFCVEBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c21-16-6-3-7-17(11-16)24-19(22-23-20(24)27-12-18(25)26)15-9-8-13-4-1-2-5-14(13)10-15/h1-11H,12H2,(H,25,26).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 395.87 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-naphthalen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71762042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).