1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide

C22H20ClFN8O3 — CID 6889784

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide
SMILESCC(C)c1c(C(=O)N/N=C/c2cccc(OCc3c(F)cccc3Cl)c2)nnn1-c1nonc1N
InChIInChI=1S/C22H20ClFN8O3/c1-12(2)19-18(27-31-32(19)21-20(25)29-35-30-21)22(33)28-26-10-13-5-3-6-14(9-13)34-11-15-16(23)7-4-8-17(15)24/h3-10,12H,11H2,1-2H3,(H2,25,29)(H,28,33)/b26-10+
InChIKeyCEXPFGIJHUDJCL-NSKAYECMSA-N
MW498.91 g/mol
LogP3.49
Rot. Bonds8

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide (PubChem CID 6889784) has the molecular formula C22H20ClFN8O3 and a molecular weight of 498.91 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide
PubChem CID6889784
Molecular FormulaC22H20ClFN8O3
Molecular Weight498.91 g/mol
Exact Mass498.13
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide
SMILESCC(C)c1c(C(=O)N/N=C/c2cccc(OCc3c(F)cccc3Cl)c2)nnn1-c1nonc1N
InChIInChI=1S/C22H20ClFN8O3/c1-12(2)19-18(27-31-32(19)21-20(25)29-35-30-21)22(33)28-26-10-13-5-3-6-14(9-13)34-11-15-16(23)7-4-8-17(15)24/h3-10,12H,11H2,1-2H3,(H2,25,29)(H,28,33)/b26-10+
InChIKeyCEXPFGIJHUDJCL-NSKAYECMSA-N
XLogP3.49
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6878145
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 2006695
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 92884092
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6166955
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide
CID 2001700
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 6881562
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
CID 6889752
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6890913
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 6878177
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide
CID 136732610
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6888923
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 6147551

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide (CID 6889784) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide is CC(C)c1c(C(=O)N/N=C/c2cccc(OCc3c(F)cccc3Cl)c2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The InChIKey is CEXPFGIJHUDJCL-NSKAYECMSA-N. The full InChI is InChI=1S/C22H20ClFN8O3/c1-12(2)19-18(27-31-32(19)21-20(25)29-35-30-21)22(33)28-26-10-13-5-3-6-14(9-13)34-11-15-16(23)7-4-8-17(15)24/h3-10,12H,11H2,1-2H3,(H2,25,29)(H,28,33)/b26-10+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide has a molecular weight of 498.91 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 6889784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).