4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid

C12H14N4O2 — CID 114167925

IUPAC4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1ccc(C(=O)O)cc1)c1ncn[nH]1
InChIInChI=1S/C12H14N4O2/c1-8(11-14-7-15-16-11)13-6-9-2-4-10(5-3-9)12(17)18/h2-5,7-8,13H,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyJBXDVIUSUMDVHS-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.35
Rot. Bonds5

About 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid

4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid (PubChem CID 114167925) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
PubChem CID114167925
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1ccc(C(=O)O)cc1)c1ncn[nH]1
InChIInChI=1S/C12H14N4O2/c1-8(11-14-7-15-16-11)13-6-9-2-4-10(5-3-9)12(17)18/h2-5,7-8,13H,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyJBXDVIUSUMDVHS-UHFFFAOYSA-N
XLogP1.35
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-1,2,4-Triazol-5-yl)benzoic acid
CID 25219503
3-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484108
4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
Methyl 4-(1H-1,2,4-triazol-5-yl)benzoate
CID 46318246
4-(5-methyl-4H-1,2,4-triazol-3-yl)benzoic acid
CID 54595205
4-(4H-1,2,4-triazol-3-ylmethyl)benzoic acid
CID 71757669
4-(1-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 71758324
4-(4-methyl-4H-1,2,4-triazol-3-yl)benzoic acid
CID 62924804
4-(4-ethyl-4H-1,2,4-triazol-3-yl)benzoic acid
CID 62924979
4-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)benzoic acid
CID 62925325
4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 62925501
4-(dimethyl-4H-1,2,4-triazol-3-yl)benzoic acid
CID 62926719

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid (CID 114167925) is 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid is CC(NCc1ccc(C(=O)O)cc1)c1ncn[nH]1.
What is the InChIKey of 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid?
The InChIKey is JBXDVIUSUMDVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8(11-14-7-15-16-11)13-6-9-2-4-10(5-3-9)12(17)18/h2-5,7-8,13H,6H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid?
4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 114167925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).