3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide

C16H16N8O2 — CID 3766536

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(-c2ccccc2)c1C(=O)NN=C1CCCC1
InChIInChI=1S/C16H16N8O2/c17-14-15(22-26-21-14)24-13(16(25)20-18-11-8-4-5-9-11)12(19-23-24)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H2,17,21)(H,20,25)
InChIKeyCMPBNOOOBLOPBJ-UHFFFAOYSA-N
MW352.36 g/mol
LogP1.56
Rot. Bonds4

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide (PubChem CID 3766536) has the molecular formula C16H16N8O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide
PubChem CID3766536
Molecular FormulaC16H16N8O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(-c2ccccc2)c1C(=O)NN=C1CCCC1
InChIInChI=1S/C16H16N8O2/c17-14-15(22-26-21-14)24-13(16(25)20-18-11-8-4-5-9-11)12(19-23-24)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H2,17,21)(H,20,25)
InChIKeyCMPBNOOOBLOPBJ-UHFFFAOYSA-N
XLogP1.56
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.56
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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 3857021
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 44726469
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide
CID 126478262
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 3599070
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 44727071
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4182012
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 3855470
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 5162781
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4176425
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4623303
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 44727006
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
CID 867443

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide (CID 3766536) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)NN=C1CCCC1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide?
The InChIKey is CMPBNOOOBLOPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O2/c17-14-15(22-26-21-14)24-13(16(25)20-18-11-8-4-5-9-11)12(19-23-24)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H2,17,21)(H,20,25).
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide?
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide has a molecular weight of 352.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 3766536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).