1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide

C15H15ClN8O2 — CID 6890913

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)N/N=C/c2cccc(Cl)c2)nnn1-c1nonc1N
InChIInChI=1S/C15H15ClN8O2/c1-2-4-11-12(19-23-24(11)14-13(17)21-26-22-14)15(25)20-18-8-9-5-3-6-10(16)7-9/h3,5-8H,2,4H2,1H3,(H2,17,21)(H,20,25)/b18-8+
InChIKeyQRBJVTYSCXMYRT-QGMBQPNBSA-N
MW374.79 g/mol
LogP1.60
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide (PubChem CID 6890913) has the molecular formula C15H15ClN8O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
PubChem CID6890913
Molecular FormulaC15H15ClN8O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)N/N=C/c2cccc(Cl)c2)nnn1-c1nonc1N
InChIInChI=1S/C15H15ClN8O2/c1-2-4-11-12(19-23-24(11)14-13(17)21-26-22-14)15(25)20-18-8-9-5-3-6-10(16)7-9/h3,5-8H,2,4H2,1H3,(H2,17,21)(H,20,25)/b18-8+
InChIKeyQRBJVTYSCXMYRT-QGMBQPNBSA-N
XLogP1.60
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 51.60
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-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6869622
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
CID 6868554
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-chlorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 4208380
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6891340
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-propyltriazole-4-carboxamide
CID 6056266
methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 3847404
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6111421
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 2042790
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 135606501
2-[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6054308
2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2047861
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 136846243

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide (CID 6890913) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)N/N=C/c2cccc(Cl)c2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide?
The InChIKey is QRBJVTYSCXMYRT-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H15ClN8O2/c1-2-4-11-12(19-23-24(11)14-13(17)21-26-22-14)15(25)20-18-8-9-5-3-6-10(16)7-9/h3,5-8H,2,4H2,1H3,(H2,17,21)(H,20,25)/b18-8+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide has a molecular weight of 374.79 g/mol, XLogP of 1.60, 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)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 6890913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).