1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide

C18H22N8O2 — CID 2006695

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCC(C)c1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)cc1
InChIInChI=1S/C18H22N8O2/c1-10(2)13-7-5-12(6-8-13)9-20-22-18(27)14-15(11(3)4)26(25-21-14)17-16(19)23-28-24-17/h5-11H,1-4H3,(H2,19,23)(H,22,27)
InChIKeyLEUIOKSTHHVYNQ-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.24
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 2006695) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID2006695
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCC(C)c1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)cc1
InChIInChI=1S/C18H22N8O2/c1-10(2)13-7-5-12(6-8-13)9-20-22-18(27)14-15(11(3)4)26(25-21-14)17-16(19)23-28-24-17/h5-11H,1-4H3,(H2,19,23)(H,22,27)
InChIKeyLEUIOKSTHHVYNQ-UHFFFAOYSA-N
XLogP2.24
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.24
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-[(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-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide
CID 2001700
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-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 6147551
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 6375440
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)-N-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1035454
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
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-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6891269

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide (CID 2006695) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide is CC(C)c1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is LEUIOKSTHHVYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-10(2)13-7-5-12(6-8-13)9-20-22-18(27)14-15(11(3)4)26(25-21-14)17-16(19)23-28-24-17/h5-11H,1-4H3,(H2,19,23)(H,22,27).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 2.24, 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)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 2006695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).