1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide

C16H22N4O2 — CID 82199810

IUPAC1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCCCOc1ccc(-n2nnc(C(N)=O)c2C)cc1
InChIInChI=1S/C16H22N4O2/c1-3-4-5-6-11-22-14-9-7-13(8-10-14)20-12(2)15(16(17)21)18-19-20/h7-10H,3-6,11H2,1-2H3,(H2,17,21)
InChIKeyLYWVRKUBEBEHTC-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.63
Rot. Bonds8

About 1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide

1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 82199810) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID82199810
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCCCOc1ccc(-n2nnc(C(N)=O)c2C)cc1
InChIInChI=1S/C16H22N4O2/c1-3-4-5-6-11-22-14-9-7-13(8-10-14)20-12(2)15(16(17)21)18-19-20/h7-10H,3-6,11H2,1-2H3,(H2,17,21)
InChIKeyLYWVRKUBEBEHTC-UHFFFAOYSA-N
XLogP2.63
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
5-methyl-N-phenyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17014853
N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17015548
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
5-(4-octoxyphenyl)-2H-triazole-4-carboxamide
CID 169402171
3-(4-hexoxyphenyl)triazole-4-carbaldehyde
CID 82363737
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-(4-docosoxyphenoxy)acetic acid
CID 139839551

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide (CID 82199810) is 1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide is CCCCCCOc1ccc(-n2nnc(C(N)=O)c2C)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is LYWVRKUBEBEHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-4-5-6-11-22-14-9-7-13(8-10-14)20-12(2)15(16(17)21)18-19-20/h7-10H,3-6,11H2,1-2H3,(H2,17,21).
What are the key properties of 1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide?
1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 82199810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).