1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide

C14H18N8O3 — CID 6541525

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
SMILESCOCc1c(C(=O)N/N=C\[C@H]2CC=CCC2)nnn1-c1nonc1N
InChIInChI=1S/C14H18N8O3/c1-24-8-10-11(17-21-22(10)13-12(15)19-25-20-13)14(23)18-16-7-9-5-3-2-4-6-9/h2-3,7,9H,4-6,8H2,1H3,(H2,15,19)(H,18,23)/b16-7-/t9-/m0/s1
InChIKeyYTAQRKXFPJATQQ-JUAVFEPTSA-N
MW346.35 g/mol
LogP0.45
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide (PubChem CID 6541525) has the molecular formula C14H18N8O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
PubChem CID6541525
Molecular FormulaC14H18N8O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
SMILESCOCc1c(C(=O)N/N=C\[C@H]2CC=CCC2)nnn1-c1nonc1N
InChIInChI=1S/C14H18N8O3/c1-24-8-10-11(17-21-22(10)13-12(15)19-25-20-13)14(23)18-16-7-9-5-3-2-4-6-9/h2-3,7,9H,4-6,8H2,1H3,(H2,15,19)(H,18,23)/b16-7-/t9-/m0/s1
InChIKeyYTAQRKXFPJATQQ-JUAVFEPTSA-N
XLogP0.45
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 4895682
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-(naphthalen-1-ylmethylideneamino)triazole-4-carboxamide
CID 1249452
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide
CID 46495556
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
CID 6110669
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 92884092
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)triazole-4-carboxamide
CID 1201476
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-[(4-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 5186640
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 92963003
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)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 4623433
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 2042790

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide (CID 6541525) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide is COCc1c(C(=O)N/N=C\[C@H]2CC=CCC2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide?
The InChIKey is YTAQRKXFPJATQQ-JUAVFEPTSA-N. The full InChI is InChI=1S/C14H18N8O3/c1-24-8-10-11(17-21-22(10)13-12(15)19-25-20-13)14(23)18-16-7-9-5-3-2-4-6-9/h2-3,7,9H,4-6,8H2,1H3,(H2,15,19)(H,18,23)/b16-7-/t9-/m0/s1.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide is sourced from PubChem (CID 6541525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).