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

C12H11N7O — CID 134817567

IUPACN-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(-n2cnnc2)n[nH]1)c1ccccc1
InChIInChI=1S/C12H11N7O/c20-11(9-4-2-1-3-5-9)13-6-10-16-12(18-17-10)19-7-14-15-8-19/h1-5,7-8H,6H2,(H,13,20)(H,16,17,18)
InChIKeyCZAZEIMOGMIUOQ-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.32
Rot. Bonds4

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

N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 134817567) has the molecular formula C12H11N7O and a molecular weight of 269.27 g/mol. Its IUPAC name is N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID134817567
Molecular FormulaC12H11N7O
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC NameN-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESO=C(NCc1nc(-n2cnnc2)n[nH]1)c1ccccc1
InChIInChI=1S/C12H11N7O/c20-11(9-4-2-1-3-5-9)13-6-10-16-12(18-17-10)19-7-14-15-8-19/h1-5,7-8H,6H2,(H,13,20)(H,16,17,18)
InChIKeyCZAZEIMOGMIUOQ-UHFFFAOYSA-N
XLogP0.32
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 1474210
N-(2H-tetrazol-5-ylmethyl)benzamide
CID 23176761
4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568875
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 924710
4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569669
N-[(3-iodo-2H-indazol-5-yl)methyl]benzamide
CID 67451670
3-hydroxy-4-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 167842332
3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 117074450
N-[5-methyl-3-(1,2,4-triazol-4-yl)-1H-pyrazol-4-yl]benzamide
CID 22434324
N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-pyridin-2-ylacetamide
CID 77083716
N-[4-(benzylcarbamoyl)phenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
CID 22587016
N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
CID 157016835

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 134817567) is N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is O=C(NCc1nc(-n2cnnc2)n[nH]1)c1ccccc1.
What is the InChIKey of N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is CZAZEIMOGMIUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O/c20-11(9-4-2-1-3-5-9)13-6-10-16-12(18-17-10)19-7-14-15-8-19/h1-5,7-8H,6H2,(H,13,20)(H,16,17,18).
What are the key properties of N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 269.27 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 134817567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).