5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol

C12H16N4O2 — CID 107706212

IUPAC5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCc1nncn1C)c1cc(O)cc(O)c1
InChIInChI=1S/C12H16N4O2/c1-8(9-3-10(17)5-11(18)4-9)13-6-12-15-14-7-16(12)2/h3-5,7-8,13,17-18H,6H2,1-2H3
InChIKeyLMRICQLBDXJMJJ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.08
Rot. Bonds4

About 5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol

5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol (PubChem CID 107706212) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol
PubChem CID107706212
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCc1nncn1C)c1cc(O)cc(O)c1
InChIInChI=1S/C12H16N4O2/c1-8(9-3-10(17)5-11(18)4-9)13-6-12-15-14-7-16(12)2/h3-5,7-8,13,17-18H,6H2,1-2H3
InChIKeyLMRICQLBDXJMJJ-UHFFFAOYSA-N
XLogP1.08
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
CID 54896086
2-methoxy-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
CID 54895413
N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline
CID 54895563
1-(2,5-dimethylfuran-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54895512
1-(2-methylpyrazol-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106757633
N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide
CID 77028651
2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylpropan-1-amine
CID 54896093
6-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 61004323
1-(1-benzofuran-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54896039
(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97230007
1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 61004429
1-(2-methoxy-5-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54895459

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol (CID 107706212) is 5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol is CC(NCc1nncn1C)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol?
The InChIKey is LMRICQLBDXJMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(9-3-10(17)5-11(18)4-9)13-6-12-15-14-7-16(12)2/h3-5,7-8,13,17-18H,6H2,1-2H3.
What are the key properties of 5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol?
5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol has a molecular weight of 248.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107706212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).