1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide

C18H15N5O2 — CID 31867870

IUPAC1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide
SMILESN#CCOc1ccc(NC(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C18H15N5O2/c19-10-11-25-16-8-6-15(7-9-16)20-18(24)17-13-23(22-21-17)12-14-4-2-1-3-5-14/h1-9,13H,11-12H2,(H,20,24)
InChIKeyBEBFYBXMGCZXRD-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.48
Rot. Bonds6

About 1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide

1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide (PubChem CID 31867870) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide
PubChem CID31867870
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide
SMILESN#CCOc1ccc(NC(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C18H15N5O2/c19-10-11-25-16-8-6-15(7-9-16)20-18(24)17-13-23(22-21-17)12-14-4-2-1-3-5-14/h1-9,13H,11-12H2,(H,20,24)
InChIKeyBEBFYBXMGCZXRD-UHFFFAOYSA-N
XLogP2.48
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide
CID 134046112
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
N-[4-(cyanomethoxy)phenyl]pyridine-2-carboxamide
CID 30874024
1-benzyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]triazole-4-carboxamide
CID 166215914
1-benzyl-N-[4-(sulfamoylmethyl)phenyl]triazole-4-carboxamide
CID 24684976
3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 30873907
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
N-[4-(cyanomethoxy)phenyl]-1-methylimidazole-4-carboxamide
CID 103858045
1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide
CID 31868782
1-benzyl-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]triazole-4-carboxamide
CID 31031199
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035
2-[4-[(4-cyanophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291029

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide (CID 31867870) is 1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide is N#CCOc1ccc(NC(=O)c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is BEBFYBXMGCZXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c19-10-11-25-16-8-6-15(7-9-16)20-18(24)17-13-23(22-21-17)12-14-4-2-1-3-5-14/h1-9,13H,11-12H2,(H,20,24).
What are the key properties of 1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide?
1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 333.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 31867870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).