2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine

C18H15ClF3N5O4 — CID 171436794

IUPAC2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine
SMILESCOc1c(-c2ncn(C)n2)cc(COCc2cc(C(F)(F)F)cc(Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClF3N5O4/c1-26-9-23-17(25-26)13-3-10(4-14(27(28)29)16(13)30-2)7-31-8-12-5-11(18(20,21)22)6-15(19)24-12/h3-6,9H,7-8H2,1-2H3
InChIKeyFKFSDQSTZGNHBG-UHFFFAOYSA-N
MW457.80 g/mol
LogP4.18
Rot. Bonds7

About 2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine

2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine (PubChem CID 171436794) has the molecular formula C18H15ClF3N5O4 and a molecular weight of 457.80 g/mol. Its IUPAC name is 2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine
PubChem CID171436794
Molecular FormulaC18H15ClF3N5O4
Molecular Weight457.80 g/mol
Exact Mass457.08
IUPAC Name2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine
SMILESCOc1c(-c2ncn(C)n2)cc(COCc2cc(C(F)(F)F)cc(Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClF3N5O4/c1-26-9-23-17(25-26)13-3-10(4-14(27(28)29)16(13)30-2)7-31-8-12-5-11(18(20,21)22)6-15(19)24-12/h3-6,9H,7-8H2,1-2H3
InChIKeyFKFSDQSTZGNHBG-UHFFFAOYSA-N
XLogP4.18
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.80
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole
CID 151375911
1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole
CID 154662988
2-chloro-6-(2-nitrophenoxy)-4-(trifluoromethyl)pyridine
CID 102715235
1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole
CID 170439732
1-(chloromethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705225
4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 152641447
6-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102716067
1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 166073909
tert-butyl N-[5-chloro-3-[1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 155103062
[6-[2-[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl] carbamate
CID 175492076
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate
CID 165400606

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine (CID 171436794) is 2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine is COc1c(-c2ncn(C)n2)cc(COCc2cc(C(F)(F)F)cc(Cl)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine?
The InChIKey is FKFSDQSTZGNHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O4/c1-26-9-23-17(25-26)13-3-10(4-14(27(28)29)16(13)30-2)7-31-8-12-5-11(18(20,21)22)6-15(19)24-12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine?
2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine has a molecular weight of 457.80 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[4-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)-5-nitrophenyl]methoxymethyl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 171436794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).