1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid

C15H16N4O4 — CID 94944606

IUPAC1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid
SMILESCOc1ccc(OCCCc2c(C(=O)O)nnn2CC#N)cc1
InChIInChI=1S/C15H16N4O4/c1-22-11-4-6-12(7-5-11)23-10-2-3-13-14(15(20)21)17-18-19(13)9-8-16/h4-7H,2-3,9-10H2,1H3,(H,20,21)
InChIKeyQHXOIBISWRVCCW-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.52
Rot. Bonds8

About 1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid

1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid (PubChem CID 94944606) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid
PubChem CID94944606
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid
SMILESCOc1ccc(OCCCc2c(C(=O)O)nnn2CC#N)cc1
InChIInChI=1S/C15H16N4O4/c1-22-11-4-6-12(7-5-11)23-10-2-3-13-14(15(20)21)17-18-19(13)9-8-16/h4-7H,2-3,9-10H2,1H3,(H,20,21)
InChIKeyQHXOIBISWRVCCW-UHFFFAOYSA-N
XLogP1.52
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82206328
1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62055401
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
CID 82206306
methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
CID 94945233
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448
2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785199
[5-[3-(4-methoxyphenoxy)propyl]-1-prop-2-enyltriazol-4-yl]methanol
CID 82204654
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid (CID 94944606) is 1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid is COc1ccc(OCCCc2c(C(=O)O)nnn2CC#N)cc1.
What is the InChIKey of 1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid?
The InChIKey is QHXOIBISWRVCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-22-11-4-6-12(7-5-11)23-10-2-3-13-14(15(20)21)17-18-19(13)9-8-16/h4-7H,2-3,9-10H2,1H3,(H,20,21).
What are the key properties of 1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid?
1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 94944606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).