1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide

C14H12N10O2 — CID 3772819

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NN=Cc2nc3ccccc3[nH]2)nnn1-c1nonc1N
InChIInChI=1S/C14H12N10O2/c1-7-11(19-23-24(7)13-12(15)21-26-22-13)14(25)20-16-6-10-17-8-4-2-3-5-9(8)18-10/h2-6H,1H3,(H2,15,21)(H,17,18)(H,20,25)
InChIKeyFPYPNZNHQZRGHF-UHFFFAOYSA-N
MW352.32 g/mol
LogP0.18
Rot. Bonds4

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide (PubChem CID 3772819) has the molecular formula C14H12N10O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide
PubChem CID3772819
Molecular FormulaC14H12N10O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NN=Cc2nc3ccccc3[nH]2)nnn1-c1nonc1N
InChIInChI=1S/C14H12N10O2/c1-7-11(19-23-24(7)13-12(15)21-26-22-13)14(25)20-16-6-10-17-8-4-2-3-5-9(8)18-10/h2-6H,1H3,(H2,15,21)(H,17,18)(H,20,25)
InChIKeyFPYPNZNHQZRGHF-UHFFFAOYSA-N
XLogP0.18
TPSA165.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
CID 136905077
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-(diethylaminomethyl)triazole-4-carboxamide
CID 4989825
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1035454
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide
CID 691878
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-iodophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1248725
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1247798
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
CID 3514609
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6889546
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 6878118
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 136861865

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide (CID 3772819) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NN=Cc2nc3ccccc3[nH]2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide?
The InChIKey is FPYPNZNHQZRGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N10O2/c1-7-11(19-23-24(7)13-12(15)21-26-22-13)14(25)20-16-6-10-17-8-4-2-3-5-9(8)18-10/h2-6H,1H3,(H2,15,21)(H,17,18)(H,20,25).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide has a molecular weight of 352.32 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 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-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 3772819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).