1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide

C17H20N8O2 — CID 3792835

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide
SMILESCCC(=NNC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccccc1
InChIInChI=1S/C17H20N8O2/c1-4-12(11-8-6-5-7-9-11)19-21-17(26)13-14(10(2)3)25(24-20-13)16-15(18)22-27-23-16/h5-10H,4H2,1-3H3,(H2,18,22)(H,21,26)
InChIKeyMTTNHDSOZHEGLL-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.90
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide (PubChem CID 3792835) has the molecular formula C17H20N8O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide
PubChem CID3792835
Molecular FormulaC17H20N8O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide
SMILESCCC(=NNC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccccc1
InChIInChI=1S/C17H20N8O2/c1-4-12(11-8-6-5-7-9-11)19-21-17(26)13-14(10(2)3)25(24-20-13)16-15(18)22-27-23-16/h5-10H,4H2,1-3H3,(H2,18,22)(H,21,26)
InChIKeyMTTNHDSOZHEGLL-UHFFFAOYSA-N
XLogP1.90
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.90
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)-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-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 3716799
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-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 2006695
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-[1-(2,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 3779188
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide
CID 135558988
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 6889245
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-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 6147551
1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide
CID 2043604
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide
CID 6374234

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide (CID 3792835) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide is CCC(=NNC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide?
The InChIKey is MTTNHDSOZHEGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O2/c1-4-12(11-8-6-5-7-9-11)19-21-17(26)13-14(10(2)3)25(24-20-13)16-15(18)22-27-23-16/h5-10H,4H2,1-3H3,(H2,18,22)(H,21,26).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 1.90, 6 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-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 3792835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).