1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide

C16H16Cl2N8O2 — CID 3779188

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N8O2/c1-7(2)13-12(21-25-26(13)15-14(19)23-28-24-15)16(27)22-20-8(3)10-5-4-9(17)6-11(10)18/h4-7H,1-3H3,(H2,19,23)(H,22,27)
InChIKeyJVIGCRFTPFFFPF-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.82
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide (PubChem CID 3779188) has the molecular formula C16H16Cl2N8O2 and a molecular weight of 423.26 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
PubChem CID3779188
Molecular FormulaC16H16Cl2N8O2
Molecular Weight423.26 g/mol
Exact Mass422.08
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N8O2/c1-7(2)13-12(21-25-26(13)15-14(19)23-28-24-15)16(27)22-20-8(3)10-5-4-9(17)6-11(10)18/h4-7H,1-3H3,(H2,19,23)(H,22,27)
InChIKeyJVIGCRFTPFFFPF-UHFFFAOYSA-N
XLogP2.82
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[1-(3,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 5198507
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 3716799
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
CID 3726769
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 5113084
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide
CID 3792835
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)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135679772
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135870233
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 5217968
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)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3528458
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-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide (CID 3779188) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The InChIKey is JVIGCRFTPFFFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N8O2/c1-7(2)13-12(21-25-26(13)15-14(19)23-28-24-15)16(27)22-20-8(3)10-5-4-9(17)6-11(10)18/h4-7H,1-3H3,(H2,19,23)(H,22,27).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide has a molecular weight of 423.26 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 3779188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).