2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C21H18BrN5O3S — CID 2117526

IUPAC2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18BrN5O3S/c1-13-18(20(30)27(25(13)2)14-8-4-3-5-9-14)26-19(15-10-6-7-11-16(15)22)23-24-21(26)31-12-17(28)29/h3-11H,12H2,1-2H3,(H,28,29)
InChIKeyOUFJHSKXFNBCQO-UHFFFAOYSA-N
MW500.38 g/mol
LogP3.67
Rot. Bonds6

About 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2117526) has the molecular formula C21H18BrN5O3S and a molecular weight of 500.38 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2117526
Molecular FormulaC21H18BrN5O3S
Molecular Weight500.38 g/mol
Exact Mass499.03
IUPAC Name2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18BrN5O3S/c1-13-18(20(30)27(25(13)2)14-8-4-3-5-9-14)26-19(15-10-6-7-11-16(15)22)23-24-21(26)31-12-17(28)29/h3-11H,12H2,1-2H3,(H,28,29)
InChIKeyOUFJHSKXFNBCQO-UHFFFAOYSA-N
XLogP3.67
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2117526) is 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1c(-n2c(SCC(=O)O)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OUFJHSKXFNBCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O3S/c1-13-18(20(30)27(25(13)2)14-8-4-3-5-9-14)26-19(15-10-6-7-11-16(15)22)23-24-21(26)31-12-17(28)29/h3-11H,12H2,1-2H3,(H,28,29).
What are the key properties of 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 500.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2117526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).