5-(4-octoxyphenyl)-2H-triazole-4-carboxamide

C17H24N4O2 — CID 169402171

IUPAC5-(4-octoxyphenyl)-2H-triazole-4-carboxamide
SMILESCCCCCCCCOc1ccc(-c2n[nH]nc2C(N)=O)cc1
InChIInChI=1S/C17H24N4O2/c1-2-3-4-5-6-7-12-23-14-10-8-13(9-11-14)15-16(17(18)22)20-21-19-15/h8-11H,2-7,12H2,1H3,(H2,18,22)(H,19,20,21)
InChIKeyNVGISVMJLOPTKN-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.31
Rot. Bonds10

About 5-(4-octoxyphenyl)-2H-triazole-4-carboxamide

5-(4-octoxyphenyl)-2H-triazole-4-carboxamide (PubChem CID 169402171) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 5-(4-octoxyphenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-octoxyphenyl)-2H-triazole-4-carboxamide
PubChem CID169402171
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name5-(4-octoxyphenyl)-2H-triazole-4-carboxamide
SMILESCCCCCCCCOc1ccc(-c2n[nH]nc2C(N)=O)cc1
InChIInChI=1S/C17H24N4O2/c1-2-3-4-5-6-7-12-23-14-10-8-13(9-11-14)15-16(17(18)22)20-21-19-15/h8-11H,2-7,12H2,1H3,(H2,18,22)(H,19,20,21)
InChIKeyNVGISVMJLOPTKN-UHFFFAOYSA-N
XLogP3.31
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide
CID 169402524
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
5-(3-methyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402490
5-[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403164
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
5-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402827
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
5-[2-(pentoxymethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402571

Frequently Asked Questions

What is the IUPAC name of 5-(4-octoxyphenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(4-octoxyphenyl)-2H-triazole-4-carboxamide (CID 169402171) is 5-(4-octoxyphenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(4-octoxyphenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(4-octoxyphenyl)-2H-triazole-4-carboxamide is CCCCCCCCOc1ccc(-c2n[nH]nc2C(N)=O)cc1.
What is the InChIKey of 5-(4-octoxyphenyl)-2H-triazole-4-carboxamide?
The InChIKey is NVGISVMJLOPTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-3-4-5-6-7-12-23-14-10-8-13(9-11-14)15-16(17(18)22)20-21-19-15/h8-11H,2-7,12H2,1H3,(H2,18,22)(H,19,20,21).
What are the key properties of 5-(4-octoxyphenyl)-2H-triazole-4-carboxamide?
5-(4-octoxyphenyl)-2H-triazole-4-carboxamide has a molecular weight of 316.41 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-octoxyphenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).