3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C16H16N4O2 — CID 71986351

IUPAC3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESc1cc(OCc2noc3c2CCCC3)cc(-n2cncn2)c1
InChIInChI=1S/C16H16N4O2/c1-2-7-16-14(6-1)15(19-22-16)9-21-13-5-3-4-12(8-13)20-11-17-10-18-20/h3-5,8,10-11H,1-2,6-7,9H2
InChIKeyJZSXMIJQWNEAPT-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.71
Rot. Bonds4

About 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 71986351) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID71986351
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESc1cc(OCc2noc3c2CCCC3)cc(-n2cncn2)c1
InChIInChI=1S/C16H16N4O2/c1-2-7-16-14(6-1)15(19-22-16)9-21-13-5-3-4-12(8-13)20-11-17-10-18-20/h3-5,8,10-11H,1-2,6-7,9H2
InChIKeyJZSXMIJQWNEAPT-UHFFFAOYSA-N
XLogP2.71
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 97333451
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
2-methyl-4-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 71986343
1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole
CID 166214261
3-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]benzamide
CID 69123933
2-(2-fluorophenyl)-5-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,3,4-oxadiazole
CID 71868810
3-(1,2,4-triazol-1-yl)phenol
CID 54592961
2-hydroxy-1-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 97405941
N-[(2R)-1-(3-fluorophenoxy)propan-2-yl]-3-(1,2,4-triazol-1-yl)benzamide
CID 95354401
1-[3-(1,2,4-triazol-1-yl)phenyl]cyclopentan-1-amine
CID 117329120
1-[3-[(4-fluorophenyl)methoxy]phenyl]tetrazole
CID 1157293
3-(1,2,4-triazol-1-yl)benzenethiol
CID 23324544

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 71986351) is 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is c1cc(OCc2noc3c2CCCC3)cc(-n2cncn2)c1.
What is the InChIKey of 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is JZSXMIJQWNEAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-7-16-14(6-1)15(19-22-16)9-21-13-5-3-4-12(8-13)20-11-17-10-18-20/h3-5,8,10-11H,1-2,6-7,9H2.
What are the key properties of 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 296.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 71986351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).