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

C17H20N8O3 — CID 3716799

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)cc1
InChIInChI=1S/C17H20N8O3/c1-9(2)14-13(20-24-25(14)16-15(18)22-28-23-16)17(26)21-19-10(3)11-5-7-12(27-4)8-6-11/h5-9H,1-4H3,(H2,18,22)(H,21,26)
InChIKeyYTWDJLDIVQPDBF-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.52
Rot. Bonds6

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide (PubChem CID 3716799) has the molecular formula C17H20N8O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
PubChem CID3716799
Molecular FormulaC17H20N8O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)cc1
InChIInChI=1S/C17H20N8O3/c1-9(2)14-13(20-24-25(14)16-15(18)22-28-23-16)17(26)21-19-10(3)11-5-7-12(27-4)8-6-11/h5-9H,1-4H3,(H2,18,22)(H,21,26)
InChIKeyYTWDJLDIVQPDBF-UHFFFAOYSA-N
XLogP1.52
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.52
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-[1-(3,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 5198507
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-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 3779188
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)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3356118
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3518030
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
CID 135684040
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide
CID 3400111
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
CID 135849242
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 3717927
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-hydroxyphenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 3303161
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
CID 3800184

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide (CID 3716799) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide is COc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide?
The InChIKey is YTWDJLDIVQPDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O3/c1-9(2)14-13(20-24-25(14)16-15(18)22-28-23-16)17(26)21-19-10(3)11-5-7-12(27-4)8-6-11/h5-9H,1-4H3,(H2,18,22)(H,21,26).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide has a molecular weight of 384.40 g/mol, XLogP of 1.52, 6 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-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 3716799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).