3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide

C15H19N9O2S — CID 44726153

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
SMILESCCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cccs1
InChIInChI=1S/C15H19N9O2S/c1-3-23(4-2)9-11-12(15(25)19-17-8-10-6-5-7-27-10)24(22-18-11)14-13(16)20-26-21-14/h5-8H,3-4,9H2,1-2H3,(H2,16,20)(H,19,25)/b17-8+
InChIKeyWIHKNDUPBIVVSS-CAOOACKPSA-N
MW389.45 g/mol
LogP0.90
Rot. Bonds8

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide (PubChem CID 44726153) has the molecular formula C15H19N9O2S and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
PubChem CID44726153
Molecular FormulaC15H19N9O2S
Molecular Weight389.45 g/mol
Exact Mass389.14
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
SMILESCCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cccs1
InChIInChI=1S/C15H19N9O2S/c1-3-23(4-2)9-11-12(15(25)19-17-8-10-6-5-7-27-10)24(22-18-11)14-13(16)20-26-21-14/h5-8H,3-4,9H2,1-2H3,(H2,16,20)(H,19,25)/b17-8+
InChIKeyWIHKNDUPBIVVSS-CAOOACKPSA-N
XLogP0.90
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 50.90
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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-(4-methylphenyl)methylideneamino]triazole-4-carboxamide;hydrochloride
CID 45053862
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(pyrrolidin-1-ylmethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
CID 44726513
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 44726783
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
CID 6889752
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3328772
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride
CID 45053896
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromothiophen-2-yl)methylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
CID 3466666
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
CID 6890963
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
CID 136905077
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-(diethylaminomethyl)triazole-4-carboxamide
CID 4989825
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
CID 3328771
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
CID 6166969

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide (CID 44726153) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide is CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cccs1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide?
The InChIKey is WIHKNDUPBIVVSS-CAOOACKPSA-N. The full InChI is InChI=1S/C15H19N9O2S/c1-3-23(4-2)9-11-12(15(25)19-17-8-10-6-5-7-27-10)24(22-18-11)14-13(16)20-26-21-14/h5-8H,3-4,9H2,1-2H3,(H2,16,20)(H,19,25)/b17-8+.
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide?
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 44726153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).