3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride

C17H26ClN9O3 — CID 45053952

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride
SMILESCl.Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/C1CCCCC1
InChIInChI=1S/C17H25N9O3.ClH/c18-15-16(23-29-22-15)26-14(13(20-24-26)11-25-6-8-28-9-7-25)17(27)21-19-10-12-4-2-1-3-5-12;/h10,12H,1-9,11H2,(H2,18,22)(H,21,27);1H/b19-10+;
InChIKeyWSJZUNAVUOIPIN-ZIOFAICLSA-N
MW439.91 g/mol
LogP0.78
Rot. Bonds6

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride (PubChem CID 45053952) has the molecular formula C17H26ClN9O3 and a molecular weight of 439.91 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride
PubChem CID45053952
Molecular FormulaC17H26ClN9O3
Molecular Weight439.91 g/mol
Exact Mass439.18
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride
SMILESCl.Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/C1CCCCC1
InChIInChI=1S/C17H25N9O3.ClH/c18-15-16(23-29-22-15)26-14(13(20-24-26)11-25-6-8-28-9-7-25)17(27)21-19-10-12-4-2-1-3-5-12;/h10,12H,1-9,11H2,(H2,18,22)(H,21,27);1H/b19-10+;
InChIKeyWSJZUNAVUOIPIN-ZIOFAICLSA-N
XLogP0.78
TPSA149.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 50.78
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)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 44726945
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)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
CID 135615666
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 45053363
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide
CID 45053956
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
CID 44726546
[4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 3861364
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
CID 136722921
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 44726718
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2,3-dioxoindol-1-yl)ethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 5164349
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 44726737
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-pyridin-3-ylethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 45053919

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride (CID 45053952) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride is Cl.Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/C1CCCCC1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is WSJZUNAVUOIPIN-ZIOFAICLSA-N. The full InChI is InChI=1S/C17H25N9O3.ClH/c18-15-16(23-29-22-15)26-14(13(20-24-26)11-25-6-8-28-9-7-25)17(27)21-19-10-12-4-2-1-3-5-12;/h10,12H,1-9,11H2,(H2,18,22)(H,21,27);1H/b19-10+;.
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride?
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 439.91 g/mol, XLogP of 0.78, 6 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)-N-[(E)-cyclohexylmethylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45053952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).