N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate

C17H15N4O2- — CID 135482464

IUPACN,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate
SMILESCc1ccc(/N=C(\[O-])c2n[nH]n(-c3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C17H16N4O2/c1-11-3-7-13(8-4-11)18-16(22)15-17(23)21(20-19-15)14-9-5-12(2)6-10-14/h3-10,20H,1-2H3,(H,18,22)/p-1
InChIKeyKSVXVZRLSRIRSS-UHFFFAOYSA-M
MW307.33 g/mol
LogP1.62
Rot. Bonds3

About N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate

N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate (PubChem CID 135482464) has the molecular formula C17H15N4O2- and a molecular weight of 307.33 g/mol. Its IUPAC name is N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate.

Molecular Properties

Compound NameN,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate
PubChem CID135482464
Molecular FormulaC17H15N4O2-
Molecular Weight307.33 g/mol
Exact Mass307.12
IUPAC NameN,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate
SMILESCc1ccc(/N=C(\[O-])c2n[nH]n(-c3ccc(C)cc3)c2=O)cc1
InChIInChI=1S/C17H16N4O2/c1-11-3-7-13(8-4-11)18-16(22)15-17(23)21(20-19-15)14-9-5-12(2)6-10-14/h3-10,20H,1-2H3,(H,18,22)/p-1
InChIKeyKSVXVZRLSRIRSS-UHFFFAOYSA-M
XLogP1.62
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

sodium 1-(4-methylphenyl)-5-oxo-2H-triazole-4-carboxamide
CID 54608700
3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate
CID 135610465
ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
CID 2738965
N-methyl-5-[1-(4-methylphenyl)-5-oxo-2H-triazol-4-yl]thiadiazole-4-carboxamide
CID 135800525
4-(hydroxymethyl)-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 115068748
methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 94830102
1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid
CID 23008892
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
5-methyl-2-(4-methylphenyl)-1H-indazol-3-one
CID 617153
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one
CID 135687591
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644485

Frequently Asked Questions

What is the IUPAC name of N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate?
The IUPAC name of N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate (CID 135482464) is N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate.
What is the SMILES notation for N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate?
The canonical SMILES for N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate is Cc1ccc(/N=C(\[O-])c2n[nH]n(-c3ccc(C)cc3)c2=O)cc1.
What is the InChIKey of N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate?
The InChIKey is KSVXVZRLSRIRSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N4O2/c1-11-3-7-13(8-4-11)18-16(22)15-17(23)21(20-19-15)14-9-5-12(2)6-10-14/h3-10,20H,1-2H3,(H,18,22)/p-1.
What are the key properties of N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate?
N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate has a molecular weight of 307.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate is sourced from PubChem (CID 135482464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).