5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

C24H17Cl2F2N11O — CID 167423021

IUPAC5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
SMILESCn1nncc1-c1cnn([C@H](Cn2cc(F)cn2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H17Cl2F2N11O/c1-35-20(8-29-33-35)15-6-31-37(9-15)21(12-36-11-16(27)7-30-36)18-4-2-14(10-39(18)40)23-19(5-3-17(25)24(23)28)38-13-22(26)32-34-38/h2-11,13,21H,12H2,1H3/t21-/m1/s1
InChIKeyUFVQDKCVSFYLCD-OAQYLSRUSA-N
MW584.38 g/mol
LogP3.63
Rot. Bonds7

About 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 167423021) has the molecular formula C24H17Cl2F2N11O and a molecular weight of 584.38 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
PubChem CID167423021
Molecular FormulaC24H17Cl2F2N11O
Molecular Weight584.38 g/mol
Exact Mass583.10
IUPAC Name5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
SMILESCn1nncc1-c1cnn([C@H](Cn2cc(F)cn2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H17Cl2F2N11O/c1-35-20(8-29-33-35)15-6-31-37(9-15)21(12-36-11-16(27)7-30-36)18-4-2-14(10-39(18)40)23-19(5-3-17(25)24(23)28)38-13-22(26)32-34-38/h2-11,13,21H,12H2,1H3/t21-/m1/s1
InChIKeyUFVQDKCVSFYLCD-OAQYLSRUSA-N
XLogP3.63
TPSA124.00 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (CID 167423021) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is Cn1nncc1-c1cnn([C@H](Cn2cc(F)cn2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The InChIKey is UFVQDKCVSFYLCD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H17Cl2F2N11O/c1-35-20(8-29-33-35)15-6-31-37(9-15)21(12-36-11-16(27)7-30-36)18-4-2-14(10-39(18)40)23-19(5-3-17(25)24(23)28)38-13-22(26)32-34-38/h2-11,13,21H,12H2,1H3/t21-/m1/s1.
What are the key properties of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 584.38 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167423021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).