3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid

C14H16N4O2 — CID 114786014

IUPAC3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid
SMILESCc1nnc(NCCc2cccc(C(=O)O)c2)nc1C
InChIInChI=1S/C14H16N4O2/c1-9-10(2)17-18-14(16-9)15-7-6-11-4-3-5-12(8-11)13(19)20/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H,15,16,18)
InChIKeyTZYXMPMOMBKZOT-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.84
Rot. Bonds5

About 3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid

3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid (PubChem CID 114786014) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid
PubChem CID114786014
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid
SMILESCc1nnc(NCCc2cccc(C(=O)O)c2)nc1C
InChIInChI=1S/C14H16N4O2/c1-9-10(2)17-18-14(16-9)15-7-6-11-4-3-5-12(8-11)13(19)20/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H,15,16,18)
InChIKeyTZYXMPMOMBKZOT-UHFFFAOYSA-N
XLogP1.84
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-N-(2-pyridin-3-ylethyl)-1,2,4-triazin-3-amine
CID 114448192
3-[2-(pyridin-4-ylamino)ethyl]benzoic acid
CID 55236658
3-(2-phenylethylamino)benzoic acid
CID 43139401
N-[2-(3,5-difluorophenyl)ethyl]-5,6-dimethyl-1,2,4-triazin-3-amine
CID 114448450
3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid
CID 79399210
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
3-[2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]ethyl]benzoic acid
CID 137031899
3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]ethyl]benzamide
CID 133482787
3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
CID 167950641

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid (CID 114786014) is 3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid is Cc1nnc(NCCc2cccc(C(=O)O)c2)nc1C.
What is the InChIKey of 3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid?
The InChIKey is TZYXMPMOMBKZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-10(2)17-18-14(16-9)15-7-6-11-4-3-5-12(8-11)13(19)20/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H,15,16,18).
What are the key properties of 3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid?
3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid has a molecular weight of 272.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 114786014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).