6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

C16H17ClF3N7 — CID 90017353

IUPAC6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Cl)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)n[nH]3)nn12
InChIInChI=1S/C16H17ClF3N7/c1-9-11(17)8-10(16(18,19)20)14-21-13(25-27(9)14)5-4-12-22-15(24-23-12)26-6-2-3-7-26/h8H,2-7H2,1H3,(H,22,23,24)
InChIKeySTKIKPXUVOICMA-UHFFFAOYSA-N
MW399.81 g/mol
LogP3.21
Rot. Bonds4

About 6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 90017353) has the molecular formula C16H17ClF3N7 and a molecular weight of 399.81 g/mol. Its IUPAC name is 6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID90017353
Molecular FormulaC16H17ClF3N7
Molecular Weight399.81 g/mol
Exact Mass399.12
IUPAC Name6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Cl)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)n[nH]3)nn12
InChIInChI=1S/C16H17ClF3N7/c1-9-11(17)8-10(16(18,19)20)14-21-13(25-27(9)14)5-4-12-22-15(24-23-12)26-6-2-3-7-26/h8H,2-7H2,1H3,(H,22,23,24)
InChIKeySTKIKPXUVOICMA-UHFFFAOYSA-N
XLogP3.21
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (CID 90017353) is 6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(Cl)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)n[nH]3)nn12.
What is the InChIKey of 6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is STKIKPXUVOICMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N7/c1-9-11(17)8-10(16(18,19)20)14-21-13(25-27(9)14)5-4-12-22-15(24-23-12)26-6-2-3-7-26/h8H,2-7H2,1H3,(H,22,23,24).
What are the key properties of 6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 399.81 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-2-[2-(3-pyrrolidin-1-yl-1H-1,2,4-triazol-5-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 90017353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).