N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C14H12N6O3 — CID 155815523

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cnc3nc[nH]n3c2=O)cc1
InChIInChI=1S/C14H12N6O3/c1-23-10-4-2-9(3-5-10)6-17-19-12(21)11-7-15-14-16-8-18-20(14)13(11)22/h2-8H,1H3,(H,19,21)(H,15,16,18)/b17-6+
InChIKeyZRYRMROMQJUHBF-UBKPWBPPSA-N
MW312.29 g/mol
LogP0.19
Rot. Bonds4

About N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155815523) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155815523
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cnc3nc[nH]n3c2=O)cc1
InChIInChI=1S/C14H12N6O3/c1-23-10-4-2-9(3-5-10)6-17-19-12(21)11-7-15-14-16-8-18-20(14)13(11)22/h2-8H,1H3,(H,19,21)(H,15,16,18)/b17-6+
InChIKeyZRYRMROMQJUHBF-UBKPWBPPSA-N
XLogP0.19
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.19
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(E)-(4-hydroxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 155808042
3-N,5-N-bis[(Z)-(4-methoxyphenyl)methylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 51056371
1-ethyl-N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110523250
5-acetamido-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 57401603
2-methoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6861691
N-[(4-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 583796
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
2-iodo-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 5379610
4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide
CID 71473029
3-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6869154
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 4614561
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 155815523) is N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(/C=N/NC(=O)c2cnc3nc[nH]n3c2=O)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZRYRMROMQJUHBF-UBKPWBPPSA-N. The full InChI is InChI=1S/C14H12N6O3/c1-23-10-4-2-9(3-5-10)6-17-19-12(21)11-7-15-14-16-8-18-20(14)13(11)22/h2-8H,1H3,(H,19,21)(H,15,16,18)/b17-6+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 312.29 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155815523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).