[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone

C16H19N3O3 — CID 138384120

IUPAC[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone
SMILESCOc1ccc(C(=O)C2CCOCC2)cc1Cn1cncn1
InChIInChI=1S/C16H19N3O3/c1-21-15-3-2-13(16(20)12-4-6-22-7-5-12)8-14(15)9-19-11-17-10-18-19/h2-3,8,10-12H,4-7,9H2,1H3
InChIKeyLUEOJTVHZNKITH-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.94
Rot. Bonds5

About [4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone

[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone (PubChem CID 138384120) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is [4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone
PubChem CID138384120
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone
SMILESCOc1ccc(C(=O)C2CCOCC2)cc1Cn1cncn1
InChIInChI=1S/C16H19N3O3/c1-21-15-3-2-13(16(20)12-4-6-22-7-5-12)8-14(15)9-19-11-17-10-18-19/h2-3,8,10-12H,4-7,9H2,1H3
InChIKeyLUEOJTVHZNKITH-UHFFFAOYSA-N
XLogP1.94
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25450432
1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 42192818
1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine
CID 54927768
[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 131952432
1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine
CID 146040890
3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
CID 170867990
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 33106422
3-[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74240465
furan-2-yl-[1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone
CID 110244568
[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671
1-[4-methoxy-3-[[methyl(oxan-4-yl)amino]methyl]phenyl]ethanone
CID 43789493
2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-2-oxoacetic acid
CID 117447646

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone?
The IUPAC name of [4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone (CID 138384120) is [4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone is COc1ccc(C(=O)C2CCOCC2)cc1Cn1cncn1.
What is the InChIKey of [4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone?
The InChIKey is LUEOJTVHZNKITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-21-15-3-2-13(16(20)12-4-6-22-7-5-12)8-14(15)9-19-11-17-10-18-19/h2-3,8,10-12H,4-7,9H2,1H3.
What are the key properties of [4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone?
[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone has a molecular weight of 301.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone is sourced from PubChem (CID 138384120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).