methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate

C14H12N4O3 — CID 103105576

IUPACmethyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccoc2)c1-c1ccncc1
InChIInChI=1S/C14H12N4O3/c1-20-14(19)12-13(11-2-5-15-6-3-11)18(17-16-12)8-10-4-7-21-9-10/h2-7,9H,8H2,1H3
InChIKeyNHZZKJRKTNELNL-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.77
Rot. Bonds4

About methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate

methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate (PubChem CID 103105576) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate
PubChem CID103105576
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Namemethyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccoc2)c1-c1ccncc1
InChIInChI=1S/C14H12N4O3/c1-20-14(19)12-13(11-2-5-15-6-3-11)18(17-16-12)8-10-4-7-21-9-10/h2-7,9H,8H2,1H3
InChIKeyNHZZKJRKTNELNL-UHFFFAOYSA-N
XLogP1.77
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate (CID 103105576) is methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2ccoc2)c1-c1ccncc1.
What is the InChIKey of methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate?
The InChIKey is NHZZKJRKTNELNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-20-14(19)12-13(11-2-5-15-6-3-11)18(17-16-12)8-10-4-7-21-9-10/h2-7,9H,8H2,1H3.
What are the key properties of methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate?
methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate has a molecular weight of 284.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate is sourced from PubChem (CID 103105576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).