methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate

C14H18N4O2 — CID 103105574

IUPACmethyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
SMILESCCCCCn1nnc(C(=O)OC)c1-c1ccncc1
InChIInChI=1S/C14H18N4O2/c1-3-4-5-10-18-13(11-6-8-15-9-7-11)12(16-17-18)14(19)20-2/h6-9H,3-5,10H2,1-2H3
InChIKeyWJZJDTMFATWRBW-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.32
Rot. Bonds6

About methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate

methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate (PubChem CID 103105574) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
PubChem CID103105574
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
SMILESCCCCCn1nnc(C(=O)OC)c1-c1ccncc1
InChIInChI=1S/C14H18N4O2/c1-3-4-5-10-18-13(11-6-8-15-9-7-11)12(16-17-18)14(19)20-2/h6-9H,3-5,10H2,1-2H3
InChIKeyWJZJDTMFATWRBW-UHFFFAOYSA-N
XLogP2.32
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-methylsulfanylpropyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105571
methyl 1-(2-methoxyethyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105532
methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105538
methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105576
methyl 1-pentan-2-yl-5-pyridin-4-yltriazole-4-carboxylate
CID 107886149
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645064
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588

Frequently Asked Questions

What is the IUPAC name of methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate (CID 103105574) is methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate is CCCCCn1nnc(C(=O)OC)c1-c1ccncc1.
What is the InChIKey of methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate?
The InChIKey is WJZJDTMFATWRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-4-5-10-18-13(11-6-8-15-9-7-11)12(16-17-18)14(19)20-2/h6-9H,3-5,10H2,1-2H3.
What are the key properties of methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate?
methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate is sourced from PubChem (CID 103105574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).