3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate

C18H16ClFN4O2 — CID 166199225

IUPAC3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCCCc2ccncc2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClFN4O2/c1-12-17(18(25)26-10-2-3-13-6-8-21-9-7-13)22-23-24(12)14-4-5-16(20)15(19)11-14/h4-9,11H,2-3,10H2,1H3
InChIKeyOXBGRFUOVQJYFT-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.55
Rot. Bonds6

About 3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate

3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 166199225) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID166199225
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCCCc2ccncc2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClFN4O2/c1-12-17(18(25)26-10-2-3-13-6-8-21-9-7-13)22-23-24(12)14-4-5-16(20)15(19)11-14/h4-9,11H,2-3,10H2,1H3
InChIKeyOXBGRFUOVQJYFT-UHFFFAOYSA-N
XLogP3.55
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of 3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate (CID 166199225) is 3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for 3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCCCc2ccncc2)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is OXBGRFUOVQJYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-12-17(18(25)26-10-2-3-13-6-8-21-9-7-13)22-23-24(12)14-4-5-16(20)15(19)11-14/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate?
3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 374.80 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 166199225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).