5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol

C13H18N4O — CID 112596621

IUPAC5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol
SMILESCCNc1nnc(-c2ccc(C)c(O)c2)n1CC
InChIInChI=1S/C13H18N4O/c1-4-14-13-16-15-12(17(13)5-2)10-7-6-9(3)11(18)8-10/h6-8,18H,4-5H2,1-3H3,(H,14,16)
InChIKeyMOIOYFCWRNKRBI-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.41
Rot. Bonds4

About 5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol

5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol (PubChem CID 112596621) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol.

Molecular Properties

Compound Name5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol
PubChem CID112596621
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol
SMILESCCNc1nnc(-c2ccc(C)c(O)c2)n1CC
InChIInChI=1S/C13H18N4O/c1-4-14-13-16-15-12(17(13)5-2)10-7-6-9(3)11(18)8-10/h6-8,18H,4-5H2,1-3H3,(H,14,16)
InChIKeyMOIOYFCWRNKRBI-UHFFFAOYSA-N
XLogP2.41
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]phenol
CID 136872417
2-chloro-4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]phenol
CID 136926768
N,4-diethyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-amine
CID 112596797
5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597491
2-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-4-methylphenol
CID 136926765
4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 114039678
5-[2-(aminomethyl)-4-pyridinyl]-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597554
N,4-diethyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
CID 112596836
5-(2,6-difluoro-3-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112596641
5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 104851072
5-(3-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597550
N,4-diethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-amine
CID 112596811

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol?
The IUPAC name of 5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol (CID 112596621) is 5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol.
What is the SMILES notation for 5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol?
The canonical SMILES for 5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol is CCNc1nnc(-c2ccc(C)c(O)c2)n1CC.
What is the InChIKey of 5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol?
The InChIKey is MOIOYFCWRNKRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-4-14-13-16-15-12(17(13)5-2)10-7-6-9(3)11(18)8-10/h6-8,18H,4-5H2,1-3H3,(H,14,16).
What are the key properties of 5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol?
5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol has a molecular weight of 246.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol is sourced from PubChem (CID 112596621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).