N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide

C13H12N6O2 — CID 64510670

IUPACN-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H12N6O2/c1-19(6-10-14-7-15-16-10)13(21)11-8-4-2-3-5-9(8)12(20)18-17-11/h2-5,7H,6H2,1H3,(H,18,20)(H,14,15,16)
InChIKeySDQUVMZJJCNFLT-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.31
Rot. Bonds3

About N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide

N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide (PubChem CID 64510670) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide
PubChem CID64510670
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC NameN-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H12N6O2/c1-19(6-10-14-7-15-16-10)13(21)11-8-4-2-3-5-9(8)12(20)18-17-11/h2-5,7H,6H2,1H3,(H,18,20)(H,14,15,16)
InChIKeySDQUVMZJJCNFLT-UHFFFAOYSA-N
XLogP0.31
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18111460
N-methyl-N-(2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43420954
N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 115969083
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18113901
N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide
CID 27788102
N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-indole-3-carboxamide
CID 64510104
2-iodo-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511840
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 24682450
N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 43583066
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27793935
2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-4-carboxamide
CID 64518344
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27795601

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide?
The IUPAC name of N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide (CID 64510670) is N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide is CN(Cc1ncn[nH]1)C(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide?
The InChIKey is SDQUVMZJJCNFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-19(6-10-14-7-15-16-10)13(21)11-8-4-2-3-5-9(8)12(20)18-17-11/h2-5,7H,6H2,1H3,(H,18,20)(H,14,15,16).
What are the key properties of N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide?
N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide has a molecular weight of 284.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 64510670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).