(E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine

C17H10ClFN6O — CID 126069827

IUPAC(E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESFc1cnc(Cl)nc1Oc1ccc2ccccc2c1/C=N/n1cnnc1
InChIInChI=1S/C17H10ClFN6O/c18-17-20-8-14(19)16(24-17)26-15-6-5-11-3-1-2-4-12(11)13(15)7-23-25-9-21-22-10-25/h1-10H/b23-7+
InChIKeyKVPJMGNYPIILRA-HCGXMYGOSA-N
MW368.76 g/mol
LogP3.69
Rot. Bonds4

About (E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 126069827) has the molecular formula C17H10ClFN6O and a molecular weight of 368.76 g/mol. Its IUPAC name is (E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID126069827
Molecular FormulaC17H10ClFN6O
Molecular Weight368.76 g/mol
Exact Mass368.06
IUPAC Name(E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESFc1cnc(Cl)nc1Oc1ccc2ccccc2c1/C=N/n1cnnc1
InChIInChI=1S/C17H10ClFN6O/c18-17-20-8-14(19)16(24-17)26-15-6-5-11-3-1-2-4-12(11)13(15)7-23-25-9-21-22-10-25/h1-10H/b23-7+
InChIKeyKVPJMGNYPIILRA-HCGXMYGOSA-N
XLogP3.69
TPSA78.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.76
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(2-ethoxynaphthalen-1-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 7638517
(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 126352227
butyl 2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126210952
(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126282211
(6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126205901
1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine
CID 760728
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126158833
2-chloro-4-(4-ethoxyphenoxy)-5-fluoropyrimidine
CID 79081907
(E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile
CID 126324966
(Z)-1-(5-chloro-2-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6090043
(5E)-3-benzyl-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126205062
[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea
CID 91970110

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 126069827) is (E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine is Fc1cnc(Cl)nc1Oc1ccc2ccccc2c1/C=N/n1cnnc1.
What is the InChIKey of (E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is KVPJMGNYPIILRA-HCGXMYGOSA-N. The full InChI is InChI=1S/C17H10ClFN6O/c18-17-20-8-14(19)16(24-17)26-15-6-5-11-3-1-2-4-12(11)13(15)7-23-25-9-21-22-10-25/h1-10H/b23-7+.
What are the key properties of (E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 368.76 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 126069827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).