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

C16H12Cl2N4O2 — CID 69123318

IUPACmethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cc(Cl)cc(Cl)c2)c1-c1cccnc1
InChIInChI=1S/C16H12Cl2N4O2/c1-24-16(23)14-15(11-3-2-4-19-8-11)22(21-20-14)9-10-5-12(17)7-13(18)6-10/h2-8H,9H2,1H3
InChIKeySVFNQOBMOWRSQA-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.48
Rot. Bonds4

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

methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate (PubChem CID 69123318) has the molecular formula C16H12Cl2N4O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate
PubChem CID69123318
Molecular FormulaC16H12Cl2N4O2
Molecular Weight363.20 g/mol
Exact Mass362.03
IUPAC Namemethyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cc(Cl)cc(Cl)c2)c1-c1cccnc1
InChIInChI=1S/C16H12Cl2N4O2/c1-24-16(23)14-15(11-3-2-4-19-8-11)22(21-20-14)9-10-5-12(17)7-13(18)6-10/h2-8H,9H2,1H3
InChIKeySVFNQOBMOWRSQA-UHFFFAOYSA-N
XLogP3.48
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate (CID 69123318) is methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2cc(Cl)cc(Cl)c2)c1-c1cccnc1.
What is the InChIKey of methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate?
The InChIKey is SVFNQOBMOWRSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2/c1-24-16(23)14-15(11-3-2-4-19-8-11)22(21-20-14)9-10-5-12(17)7-13(18)6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate?
methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate has a molecular weight of 363.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylate is sourced from PubChem (CID 69123318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).