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

C16H17ClN8O2 — CID 5217968

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NN=C(C)c2ccc(Cl)cc2)nnn1-c1nonc1N
InChIInChI=1S/C16H17ClN8O2/c1-3-4-12-13(20-24-25(12)15-14(18)22-27-23-15)16(26)21-19-9(2)10-5-7-11(17)8-6-10/h5-8H,3-4H2,1-2H3,(H2,18,22)(H,21,26)
InChIKeyFJVPPHHEMWHOAL-UHFFFAOYSA-N
MW388.82 g/mol
LogP1.99
Rot. Bonds6

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide (PubChem CID 5217968) has the molecular formula C16H17ClN8O2 and a molecular weight of 388.82 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
PubChem CID5217968
Molecular FormulaC16H17ClN8O2
Molecular Weight388.82 g/mol
Exact Mass388.12
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NN=C(C)c2ccc(Cl)cc2)nnn1-c1nonc1N
InChIInChI=1S/C16H17ClN8O2/c1-3-4-12-13(20-24-25(12)15-14(18)22-27-23-15)16(26)21-19-9(2)10-5-7-11(17)8-6-10/h5-8H,3-4H2,1-2H3,(H2,18,22)(H,21,26)
InChIKeyFJVPPHHEMWHOAL-UHFFFAOYSA-N
XLogP1.99
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 51.99
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-[1-(4-hydroxyphenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 3303161
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-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-fluorophenyl)ethylideneamino]triazole-4-carboxamide
CID 3712611
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]triazole-4-carboxamide
CID 3560693
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)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
CID 135849242
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6890913
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 135484321
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3518030
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-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 135484251
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 3987238

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide (CID 5217968) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)NN=C(C)c2ccc(Cl)cc2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide?
The InChIKey is FJVPPHHEMWHOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN8O2/c1-3-4-12-13(20-24-25(12)15-14(18)22-27-23-15)16(26)21-19-9(2)10-5-7-11(17)8-6-10/h5-8H,3-4H2,1-2H3,(H2,18,22)(H,21,26).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide has a molecular weight of 388.82 g/mol, XLogP of 1.99, 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-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 5217968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).