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

C21H18ClN5O3S — CID 2095442

IUPAC2-[[5-(2-chlorophenyl)-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-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18ClN5O3S/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)
InChIKeyAYVZITNXOMISQW-UHFFFAOYSA-N
MW455.93 g/mol
LogP3.56
Rot. Bonds6

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

2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2095442) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-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-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2095442
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC Name2-[[5-(2-chlorophenyl)-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-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18ClN5O3S/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)
InChIKeyAYVZITNXOMISQW-UHFFFAOYSA-N
XLogP3.56
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-{[5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1106133
{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 726847
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1251079
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2091725
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
3-(2-chlorophenyl)-6-[4-(diethylamino)benzylidene][1,3]thiazolo[2,3-c][1,2,4]triazol-5(6H)-one
CID 2185720
2-[[4-(4-Chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 984194
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2129185
2-[[4-Benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1151867
2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2411546
2-[[4-(3-Chlorophenyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71761806
2-[[5-(2-Chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71761807

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-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-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2095442) is 2-[[5-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AYVZITNXOMISQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/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-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 455.93 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2095442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).