N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide

C16H10N6O4 — CID 27126918

IUPACN-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1)c1ncn[nH]1
InChIInChI=1S/C16H10N6O4/c23-14-10-3-1-8(5-11(10)15(24)20-14)12-4-2-9(26-12)6-18-22-16(25)13-17-7-19-21-13/h1-7H,(H,22,25)(H,17,19,21)(H,20,23,24)/b18-6+
InChIKeyYBBFIRYKLAESDO-NGYBGAFCSA-N
MW350.29 g/mol
LogP0.71
Rot. Bonds4

About N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide

N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 27126918) has the molecular formula C16H10N6O4 and a molecular weight of 350.29 g/mol. Its IUPAC name is N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide
PubChem CID27126918
Molecular FormulaC16H10N6O4
Molecular Weight350.29 g/mol
Exact Mass350.08
IUPAC NameN-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1)c1ncn[nH]1
InChIInChI=1S/C16H10N6O4/c23-14-10-3-1-8(5-11(10)15(24)20-14)12-4-2-9(26-12)6-18-22-16(25)13-17-7-19-21-13/h1-7H,(H,22,25)(H,17,19,21)(H,20,23,24)/b18-6+
InChIKeyYBBFIRYKLAESDO-NGYBGAFCSA-N
XLogP0.71
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione
CID 98111643
2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid
CID 2869887
N-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 40713922
N-[(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 4165558
N-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]furan-2-carboxamide
CID 126041118
5-tert-butyl-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5499090
5-tert-butyl-N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 1270564
2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 5030121
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 6891757
N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 6885502
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 71951607

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide (CID 27126918) is N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide is O=C(N/N=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1)c1ncn[nH]1.
What is the InChIKey of N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YBBFIRYKLAESDO-NGYBGAFCSA-N. The full InChI is InChI=1S/C16H10N6O4/c23-14-10-3-1-8(5-11(10)15(24)20-14)12-4-2-9(26-12)6-18-22-16(25)13-17-7-19-21-13/h1-7H,(H,22,25)(H,17,19,21)(H,20,23,24)/b18-6+.
What are the key properties of N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 350.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 27126918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).