4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one

C13H15N5O2 — CID 131940311

IUPAC4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc2oc(NCCc3n[nH]c(=O)n3C)nc2c1
InChIInChI=1S/C13H15N5O2/c1-8-3-4-10-9(7-8)15-12(20-10)14-6-5-11-16-17-13(19)18(11)2/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,17,19)
InChIKeyMIQQBKRRNBJVPB-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.21
Rot. Bonds4

About 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one (PubChem CID 131940311) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one
PubChem CID131940311
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc2oc(NCCc3n[nH]c(=O)n3C)nc2c1
InChIInChI=1S/C13H15N5O2/c1-8-3-4-10-9(7-8)15-12(20-10)14-6-5-11-16-17-13(19)18(11)2/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,17,19)
InChIKeyMIQQBKRRNBJVPB-UHFFFAOYSA-N
XLogP1.21
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

N-ethyl-5-methyl-1,3-benzoxazol-2-amine
CID 15684675
N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 83832910
5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 95788176
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-fluoro-1,3-benzoxazol-2-amine
CID 133480272
4-[2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl]-3H-1,3-thiazol-2-one
CID 91652420
2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 80681465
3-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 131948488
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106418783
N-(4-ethylphenyl)-5-methyl-1,3-benzoxazol-2-amine
CID 24759786
2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate
CID 175476050
1-N-(6-methyl-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 83832907
N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79881702

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one (CID 131940311) is 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one is Cc1ccc2oc(NCCc3n[nH]c(=O)n3C)nc2c1.
What is the InChIKey of 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MIQQBKRRNBJVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-8-3-4-10-9(7-8)15-12(20-10)14-6-5-11-16-17-13(19)18(11)2/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,17,19).
What are the key properties of 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 273.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 131940311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).