4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole

C11H16N6O — CID 102797978

IUPAC4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nc(N2CCN[C@@H](C)C2)n[nH]1
InChIInChI=1S/C11H16N6O/c1-7-5-17(4-3-12-7)11-14-10(15-16-11)9-8(2)13-6-18-9/h6-7,12H,3-5H2,1-2H3,(H,14,15,16)/t7-/m0/s1
InChIKeyWAQQHSSKTVPVBQ-ZETCQYMHSA-N
MW248.29 g/mol
LogP0.57
Rot. Bonds2

About 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole

4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole (PubChem CID 102797978) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole
PubChem CID102797978
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nc(N2CCN[C@@H](C)C2)n[nH]1
InChIInChI=1S/C11H16N6O/c1-7-5-17(4-3-12-7)11-14-10(15-16-11)9-8(2)13-6-18-9/h6-7,12H,3-5H2,1-2H3,(H,14,15,16)/t7-/m0/s1
InChIKeyWAQQHSSKTVPVBQ-ZETCQYMHSA-N
XLogP0.57
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole with MolForge

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Related Compounds

3-methyl-1-[5-(2-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798204
2-methyl-5-[3-(3-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazole
CID 114031043
3-methyl-1-[5-(6-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798380
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797547
(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798018
1-[5-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798298
(3S)-1-[5-(2-chloro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797983
1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107981789
4-[3-(3-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]thiadiazole
CID 102798259
(3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797953
(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797818

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole?
The IUPAC name of 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole (CID 102797978) is 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole?
The canonical SMILES for 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole is Cc1ncoc1-c1nc(N2CCN[C@@H](C)C2)n[nH]1.
What is the InChIKey of 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole?
The InChIKey is WAQQHSSKTVPVBQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16N6O/c1-7-5-17(4-3-12-7)11-14-10(15-16-11)9-8(2)13-6-18-9/h6-7,12H,3-5H2,1-2H3,(H,14,15,16)/t7-/m0/s1.
What are the key properties of 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole?
4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole has a molecular weight of 248.29 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole is sourced from PubChem (CID 102797978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).