[4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate

C21H18ClN5O4S — CID 54415250

IUPAC[4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(-n4cncn4)cc3Cl)c(C)nn2C)cc1
InChIInChI=1S/C21H18ClN5O4S/c1-13-4-7-16(8-5-13)32(29,30)31-21-19(14(2)25-26(21)3)20(28)17-9-6-15(10-18(17)22)27-12-23-11-24-27/h4-12H,1-3H3
InChIKeyVWYFXYJLEMTYMW-UHFFFAOYSA-N
MW471.93 g/mol
LogP3.27
Rot. Bonds6

About [4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate

[4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 54415250) has the molecular formula C21H18ClN5O4S and a molecular weight of 471.93 g/mol. Its IUPAC name is [4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID54415250
Molecular FormulaC21H18ClN5O4S
Molecular Weight471.93 g/mol
Exact Mass471.08
IUPAC Name[4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(-n4cncn4)cc3Cl)c(C)nn2C)cc1
InChIInChI=1S/C21H18ClN5O4S/c1-13-4-7-16(8-5-13)32(29,30)31-21-19(14(2)25-26(21)3)20(28)17-9-6-15(10-18(17)22)27-12-23-11-24-27/h4-12H,1-3H3
InChIKeyVWYFXYJLEMTYMW-UHFFFAOYSA-N
XLogP3.27
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate (CID 54415250) is [4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(-n4cncn4)cc3Cl)c(C)nn2C)cc1.
What is the InChIKey of [4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is VWYFXYJLEMTYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S/c1-13-4-7-16(8-5-13)32(29,30)31-21-19(14(2)25-26(21)3)20(28)17-9-6-15(10-18(17)22)27-12-23-11-24-27/h4-12H,1-3H3.
What are the key properties of [4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate?
[4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 471.93 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54415250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).