1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide

C14H17N9O3 — CID 4859911

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)C)c1ccco1
InChIInChI=1S/C14H17N9O3/c1-8(10-5-4-6-25-10)16-18-14(24)11-9(7-22(2)3)23(21-17-11)13-12(15)19-26-20-13/h4-6H,7H2,1-3H3,(H2,15,19)(H,18,24)
InChIKeyQWTATSPEOSOHAJ-UHFFFAOYSA-N
MW359.35 g/mol
LogP0.04
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide (PubChem CID 4859911) has the molecular formula C14H17N9O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide
PubChem CID4859911
Molecular FormulaC14H17N9O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)C)c1ccco1
InChIInChI=1S/C14H17N9O3/c1-8(10-5-4-6-25-10)16-18-14(24)11-9(7-22(2)3)23(21-17-11)13-12(15)19-26-20-13/h4-6H,7H2,1-3H3,(H2,15,19)(H,18,24)
InChIKeyQWTATSPEOSOHAJ-UHFFFAOYSA-N
XLogP0.04
TPSA153.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
CID 24789786
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)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
CID 135538884
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
CID 6889018
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
CID 135651391
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)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide
CID 6323664
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-phenylmethoxyphenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 5162896
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2024271
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-butan-2-ylideneamino]triazole-4-carboxamide
CID 6374234
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide
CID 6322913

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide (CID 4859911) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)C)c1ccco1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide?
The InChIKey is QWTATSPEOSOHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N9O3/c1-8(10-5-4-6-25-10)16-18-14(24)11-9(7-22(2)3)23(21-17-11)13-12(15)19-26-20-13/h4-6H,7H2,1-3H3,(H2,15,19)(H,18,24).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 359.35 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 4859911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).