3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C19H22F3N3O — CID 130233953

IUPAC3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESC/C=C\C(=C/C)O[C@@H](C)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C19H22F3N3O/c1-4-6-14(5-2)26-12(3)15-9-10-25-16(11-13-7-8-13)23-24-18(25)17(15)19(20,21)22/h4-6,9-10,12-13H,7-8,11H2,1-3H3/b6-4-,14-5+/t12-/m0/s1
InChIKeyYHSYZGVOVOMGBW-LHESHHFBSA-N
MW365.40 g/mol
LogP5.26
Rot. Bonds6

About 3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 130233953) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID130233953
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESC/C=C\C(=C/C)O[C@@H](C)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C19H22F3N3O/c1-4-6-14(5-2)26-12(3)15-9-10-25-16(11-13-7-8-13)23-24-18(25)17(15)19(20,21)22/h4-6,9-10,12-13H,7-8,11H2,1-3H3/b6-4-,14-5+/t12-/m0/s1
InChIKeyYHSYZGVOVOMGBW-LHESHHFBSA-N
XLogP5.26
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 130233953) is 3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is C/C=C\C(=C/C)O[C@@H](C)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is YHSYZGVOVOMGBW-LHESHHFBSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-4-6-14(5-2)26-12(3)15-9-10-25-16(11-13-7-8-13)23-24-18(25)17(15)19(20,21)22/h4-6,9-10,12-13H,7-8,11H2,1-3H3/b6-4-,14-5+/t12-/m0/s1.
What are the key properties of 3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 365.40 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-[(1S)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 130233953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).