(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone

C19H19N5O2 — CID 122137490

IUPAC(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
SMILESCCC1CN(C(=O)c2cn(Cc3ccccn3)nn2)c2ccccc2O1
InChIInChI=1S/C19H19N5O2/c1-2-15-12-24(17-8-3-4-9-18(17)26-15)19(25)16-13-23(22-21-16)11-14-7-5-6-10-20-14/h3-10,13,15H,2,11-12H2,1H3
InChIKeyQBTVTJYYHQTWRN-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.54
Rot. Bonds4

About (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone

(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone (PubChem CID 122137490) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
PubChem CID122137490
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
SMILESCCC1CN(C(=O)c2cn(Cc3ccccn3)nn2)c2ccccc2O1
InChIInChI=1S/C19H19N5O2/c1-2-15-12-24(17-8-3-4-9-18(17)26-15)19(25)16-13-23(22-21-16)11-14-7-5-6-10-20-14/h3-10,13,15H,2,11-12H2,1H3
InChIKeyQBTVTJYYHQTWRN-UHFFFAOYSA-N
XLogP2.54
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone with MolForge

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
CID 119492333
[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone
CID 99816942
[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone
CID 124589824
(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119943054
N-[2-(aminomethyl)cyclopentyl]-1-(pyridin-2-ylmethyl)triazole-4-carboxamide;dihydrochloride
CID 119604139
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 119608152
(3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 71988198
[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 99816943
[1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone
CID 167780951
methyl 3-[(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]propanoate
CID 46272188
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
2-[[4-(methylsulfanylmethyl)triazol-1-yl]methyl]pyridine
CID 68514359

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone?
The IUPAC name of (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone (CID 122137490) is (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone.
What is the SMILES notation for (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone?
The canonical SMILES for (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone is CCC1CN(C(=O)c2cn(Cc3ccccn3)nn2)c2ccccc2O1.
What is the InChIKey of (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone?
The InChIKey is QBTVTJYYHQTWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-2-15-12-24(17-8-3-4-9-18(17)26-15)19(25)16-13-23(22-21-16)11-14-7-5-6-10-20-14/h3-10,13,15H,2,11-12H2,1H3.
What are the key properties of (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone?
(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone has a molecular weight of 349.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone is sourced from PubChem (CID 122137490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).