1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide

C16H14N4O2 — CID 45497230

IUPAC1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nn1
InChIInChI=1S/C16H14N4O2/c1-20-11-15(18-19-20)16(21)17-12-7-9-14(10-8-12)22-13-5-3-2-4-6-13/h2-11H,1H3,(H,17,21)
InChIKeyHCLCGOZYEHHWQB-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.86
Rot. Bonds4

About 1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide

1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide (PubChem CID 45497230) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide
PubChem CID45497230
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nn1
InChIInChI=1S/C16H14N4O2/c1-20-11-15(18-19-20)16(21)17-12-7-9-14(10-8-12)22-13-5-3-2-4-6-13/h2-11H,1H3,(H,17,21)
InChIKeyHCLCGOZYEHHWQB-UHFFFAOYSA-N
XLogP2.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide (CID 45497230) is 1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nn1.
What is the InChIKey of 1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide?
The InChIKey is HCLCGOZYEHHWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-20-11-15(18-19-20)16(21)17-12-7-9-14(10-8-12)22-13-5-3-2-4-6-13/h2-11H,1H3,(H,17,21).
What are the key properties of 1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide?
1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide has a molecular weight of 294.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-phenoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 45497230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).