7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C22H21ClF3N3O2 — CID 66786069

IUPAC7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(-c2ccc(OC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C22H21ClF3N3O2/c23-17-12-14(3-4-18(17)31-15-6-9-30-10-7-15)16-5-8-29-19(11-13-1-2-13)27-28-21(29)20(16)22(24,25)26/h3-5,8,12-13,15H,1-2,6-7,9-11H2
InChIKeyMWXQDEWVXWWKFT-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.58
Rot. Bonds5

About 7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 66786069) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID66786069
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(-c2ccc(OC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C22H21ClF3N3O2/c23-17-12-14(3-4-18(17)31-15-6-9-30-10-7-15)16-5-8-29-19(11-13-1-2-13)27-28-21(29)20(16)22(24,25)26/h3-5,8,12-13,15H,1-2,6-7,9-11H2
InChIKeyMWXQDEWVXWWKFT-UHFFFAOYSA-N
XLogP5.58
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 66786069) is 7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)c1c(-c2ccc(OC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12.
What is the InChIKey of 7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is MWXQDEWVXWWKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c23-17-12-14(3-4-18(17)31-15-6-9-30-10-7-15)16-5-8-29-19(11-13-1-2-13)27-28-21(29)20(16)22(24,25)26/h3-5,8,12-13,15H,1-2,6-7,9-11H2.
What are the key properties of 7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 451.88 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 66786069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).