N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide

C20H18N6O2 — CID 46957520

IUPACN-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCC1=NN(c2cccc(NC(=O)c3cccc(Cn4cncn4)c3)c2)C(=O)C1
InChIInChI=1S/C20H18N6O2/c1-14-8-19(27)26(24-14)18-7-3-6-17(10-18)23-20(28)16-5-2-4-15(9-16)11-25-13-21-12-22-25/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,28)
InChIKeyJTDIOVGJPMPODO-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.69
Rot. Bonds5

About N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide

N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 46957520) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID46957520
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC NameN-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCC1=NN(c2cccc(NC(=O)c3cccc(Cn4cncn4)c3)c2)C(=O)C1
InChIInChI=1S/C20H18N6O2/c1-14-8-19(27)26(24-14)18-7-3-6-17(10-18)23-20(28)16-5-2-4-15(9-16)11-25-13-21-12-22-25/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,28)
InChIKeyJTDIOVGJPMPODO-UHFFFAOYSA-N
XLogP2.69
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 166366217
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 55814930
3-(cyclopropylmethylsulfamoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 55931368
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide (CID 46957520) is N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide is CC1=NN(c2cccc(NC(=O)c3cccc(Cn4cncn4)c3)c2)C(=O)C1.
What is the InChIKey of N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is JTDIOVGJPMPODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-14-8-19(27)26(24-14)18-7-3-6-17(10-18)23-20(28)16-5-2-4-15(9-16)11-25-13-21-12-22-25/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,28).
What are the key properties of N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 374.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 46957520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).