3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid

C14H18N4O2 — CID 122034959

IUPAC3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid
SMILESCC(C)c1n[nH]c(CNCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H18N4O2/c1-9(2)13-16-12(17-18-13)8-15-7-10-4-3-5-11(6-10)14(19)20/h3-6,9,15H,7-8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyPFJPXXUKOUVLQU-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.92
Rot. Bonds6

About 3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid

3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid (PubChem CID 122034959) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid
PubChem CID122034959
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid
SMILESCC(C)c1n[nH]c(CNCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H18N4O2/c1-9(2)13-16-12(17-18-13)8-15-7-10-4-3-5-11(6-10)14(19)20/h3-6,9,15H,7-8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyPFJPXXUKOUVLQU-UHFFFAOYSA-N
XLogP1.92
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid (CID 122034959) is 3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid is CC(C)c1n[nH]c(CNCc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid?
The InChIKey is PFJPXXUKOUVLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9(2)13-16-12(17-18-13)8-15-7-10-4-3-5-11(6-10)14(19)20/h3-6,9,15H,7-8H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid?
3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122034959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).