ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate

C17H14Cl2N4O2 — CID 69123268

IUPACethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cc(Cl)cc(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C17H14Cl2N4O2/c1-2-25-17(24)15-16(12-3-5-20-6-4-12)23(22-21-15)10-11-7-13(18)9-14(19)8-11/h3-9H,2,10H2,1H3
InChIKeyYZQZCJLTICXCPR-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.87
Rot. Bonds5

About ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate

ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate (PubChem CID 69123268) has the molecular formula C17H14Cl2N4O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate
PubChem CID69123268
Molecular FormulaC17H14Cl2N4O2
Molecular Weight377.23 g/mol
Exact Mass376.05
IUPAC Nameethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cc(Cl)cc(Cl)c2)c1-c1ccncc1
InChIInChI=1S/C17H14Cl2N4O2/c1-2-25-17(24)15-16(12-3-5-20-6-4-12)23(22-21-15)10-11-7-13(18)9-14(19)8-11/h3-9H,2,10H2,1H3
InChIKeyYZQZCJLTICXCPR-UHFFFAOYSA-N
XLogP3.87
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate (CID 69123268) is ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2cc(Cl)cc(Cl)c2)c1-c1ccncc1.
What is the InChIKey of ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate?
The InChIKey is YZQZCJLTICXCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2/c1-2-25-17(24)15-16(12-3-5-20-6-4-12)23(22-21-15)10-11-7-13(18)9-14(19)8-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate?
ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate has a molecular weight of 377.23 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylate is sourced from PubChem (CID 69123268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).