4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol

C15H21N5O — CID 136750843

IUPAC4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol
SMILESCc1cc(O)ccc1-c1nc(N2CC(C)NC(C)C2)n[nH]1
InChIInChI=1S/C15H21N5O/c1-9-6-12(21)4-5-13(9)14-17-15(19-18-14)20-7-10(2)16-11(3)8-20/h4-6,10-11,16,21H,7-8H2,1-3H3,(H,17,18,19)
InChIKeyKOCVEFFTQIWGTC-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.67
Rot. Bonds2

About 4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol

4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol (PubChem CID 136750843) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol
PubChem CID136750843
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol
SMILESCc1cc(O)ccc1-c1nc(N2CC(C)NC(C)C2)n[nH]1
InChIInChI=1S/C15H21N5O/c1-9-6-12(21)4-5-13(9)14-17-15(19-18-14)20-7-10(2)16-11(3)8-20/h4-6,10-11,16,21H,7-8H2,1-3H3,(H,17,18,19)
InChIKeyKOCVEFFTQIWGTC-UHFFFAOYSA-N
XLogP1.67
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797309
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797316
3,5-dimethyl-1-[5-(3-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797254
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797260
2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
CID 136678095
1-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797405
3,5-dimethyl-1-[5-(3-methylfuran-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797402
4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 106500957
3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797359
4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
CID 136751524
1-[5-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797310
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793980

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol?
The IUPAC name of 4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol (CID 136750843) is 4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol.
What is the SMILES notation for 4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol?
The canonical SMILES for 4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol is Cc1cc(O)ccc1-c1nc(N2CC(C)NC(C)C2)n[nH]1.
What is the InChIKey of 4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol?
The InChIKey is KOCVEFFTQIWGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-9-6-12(21)4-5-13(9)14-17-15(19-18-14)20-7-10(2)16-11(3)8-20/h4-6,10-11,16,21H,7-8H2,1-3H3,(H,17,18,19).
What are the key properties of 4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol?
4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol has a molecular weight of 287.37 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol is sourced from PubChem (CID 136750843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).