5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium

C24H17ClF7N9O2 — CID 167421417

IUPAC5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium
SMILESCn1ncnc1-c1cnn([C@@H](CCOC(F)(F)F)c2ccc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H17ClF7N9O2/c1-38-22(33-12-35-38)14-8-34-39(9-14)16(6-7-43-24(30,31)32)17-4-2-13(10-41(17)42)20-18(5-3-15(25)21(20)26)40-11-19(36-37-40)23(27,28)29/h2-5,8-12,16H,6-7H2,1H3/t16-/m0/s1
InChIKeyYZIUUEUMUMOSIS-INIZCTEOSA-N
MW631.90 g/mol
LogP4.89
Rot. Bonds8

About 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium (PubChem CID 167421417) has the molecular formula C24H17ClF7N9O2 and a molecular weight of 631.90 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium
PubChem CID167421417
Molecular FormulaC24H17ClF7N9O2
Molecular Weight631.90 g/mol
Exact Mass631.11
IUPAC Name5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium
SMILESCn1ncnc1-c1cnn([C@@H](CCOC(F)(F)F)c2ccc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H17ClF7N9O2/c1-38-22(33-12-35-38)14-8-34-39(9-14)16(6-7-43-24(30,31)32)17-4-2-13(10-41(17)42)20-18(5-3-15(25)21(20)26)40-11-19(36-37-40)23(27,28)29/h2-5,8-12,16H,6-7H2,1H3/t16-/m0/s1
InChIKeyYZIUUEUMUMOSIS-INIZCTEOSA-N
XLogP4.89
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.90
LogP ≤ 54.89
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-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium (CID 167421417) is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium is Cn1ncnc1-c1cnn([C@@H](CCOC(F)(F)F)c2ccc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium?
The InChIKey is YZIUUEUMUMOSIS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H17ClF7N9O2/c1-38-22(33-12-35-38)14-8-34-39(9-14)16(6-7-43-24(30,31)32)17-4-2-13(10-41(17)42)20-18(5-3-15(25)21(20)26)40-11-19(36-37-40)23(27,28)29/h2-5,8-12,16H,6-7H2,1H3/t16-/m0/s1.
What are the key properties of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium?
5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium has a molecular weight of 631.90 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]-3-(trifluoromethoxy)propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).