5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

C24H19ClF5N9O2 — CID 167421987

IUPAC5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
SMILESCn1ncnc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)c[n+]2[O-])c1
InChIInChI=1S/C24H19ClF5N9O2/c1-36-22(31-13-33-36)15-9-32-37(10-15)19(6-7-41-23(26)27)20-4-2-14(11-39(20)40)17-8-16(25)3-5-18(17)38-12-21(34-35-38)24(28,29)30/h2-5,8-13,19,23H,6-7H2,1H3/t19-/m1/s1
InChIKeyPPVPBUIKCIGADI-LJQANCHMSA-N
MW595.92 g/mol
LogP4.45
Rot. Bonds9

About 5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (PubChem CID 167421987) has the molecular formula C24H19ClF5N9O2 and a molecular weight of 595.92 g/mol. Its IUPAC name is 5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
PubChem CID167421987
Molecular FormulaC24H19ClF5N9O2
Molecular Weight595.92 g/mol
Exact Mass595.13
IUPAC Name5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
SMILESCn1ncnc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)c[n+]2[O-])c1
InChIInChI=1S/C24H19ClF5N9O2/c1-36-22(31-13-33-36)15-9-32-37(10-15)19(6-7-41-23(26)27)20-4-2-14(11-39(20)40)17-8-16(25)3-5-18(17)38-12-21(34-35-38)24(28,29)30/h2-5,8-13,19,23H,6-7H2,1H3/t19-/m1/s1
InChIKeyPPVPBUIKCIGADI-LJQANCHMSA-N
XLogP4.45
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.92
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (CID 167421987) is 5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is Cn1ncnc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)c[n+]2[O-])c1.
What is the InChIKey of 5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The InChIKey is PPVPBUIKCIGADI-LJQANCHMSA-N. The full InChI is InChI=1S/C24H19ClF5N9O2/c1-36-22(31-13-33-36)15-9-32-37(10-15)19(6-7-41-23(26)27)20-4-2-14(11-39(20)40)17-8-16(25)3-5-18(17)38-12-21(34-35-38)24(28,29)30/h2-5,8-13,19,23H,6-7H2,1H3/t19-/m1/s1.
What are the key properties of 5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium has a molecular weight of 595.92 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).