3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one

C14H17N5O2 — CID 66192535

IUPAC3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCCNCc1cn(CCn2c(=O)oc3ccccc32)nn1
InChIInChI=1S/C14H17N5O2/c1-2-15-9-11-10-18(17-16-11)7-8-19-12-5-3-4-6-13(12)21-14(19)20/h3-6,10,15H,2,7-9H2,1H3
InChIKeyCROVMDWLIXLMOZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.00
Rot. Bonds6

About 3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 66192535) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID66192535
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCCNCc1cn(CCn2c(=O)oc3ccccc32)nn1
InChIInChI=1S/C14H17N5O2/c1-2-15-9-11-10-18(17-16-11)7-8-19-12-5-3-4-6-13(12)21-14(19)20/h3-6,10,15H,2,7-9H2,1H3
InChIKeyCROVMDWLIXLMOZ-UHFFFAOYSA-N
XLogP1.00
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine
CID 62448371
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275712
N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N-methyl-2-pyridin-2-ylethanamine
CID 62417286
3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 63316065
2-(2-oxo-1,3-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 4051540
(2R)-N-ethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]propanamide
CID 8756933
2-[4-(ethylaminomethyl)triazol-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylethanamine
CID 62436258
N-[[1-(2-cyclopropylethyl)triazol-4-yl]methyl]ethanamine
CID 66194675
N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N-methylpropan-1-amine
CID 62417936
2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide
CID 65248701
3-[2-(oxolan-3-ylmethylamino)ethyl]-1,3-benzoxazol-2-one
CID 55087543

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 66192535) is 3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one is CCNCc1cn(CCn2c(=O)oc3ccccc32)nn1.
What is the InChIKey of 3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is CROVMDWLIXLMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-2-15-9-11-10-18(17-16-11)7-8-19-12-5-3-4-6-13(12)21-14(19)20/h3-6,10,15H,2,7-9H2,1H3.
What are the key properties of 3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 287.32 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 66192535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).