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

C15H20N4O2 — CID 122032327

IUPAC4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
SMILESCC(C)c1n[nH]c(C(C)NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H20N4O2/c1-9(2)13-17-14(19-18-13)10(3)16-8-11-4-6-12(7-5-11)15(20)21/h4-7,9-10,16H,8H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyOJVJQUAISKEQLB-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.48
Rot. Bonds6

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

4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid (PubChem CID 122032327) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
PubChem CID122032327
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
SMILESCC(C)c1n[nH]c(C(C)NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H20N4O2/c1-9(2)13-17-14(19-18-13)10(3)16-8-11-4-6-12(7-5-11)15(20)21/h4-7,9-10,16H,8H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyOJVJQUAISKEQLB-UHFFFAOYSA-N
XLogP2.48
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
CID 114167925
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
CID 65347964
methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952901
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
3-[[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methylamino]methyl]benzoic acid
CID 122034959
4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid
CID 65347777
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 106344350
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
CID 62217801

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid (CID 122032327) is 4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid is CC(C)c1n[nH]c(C(C)NCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid?
The InChIKey is OJVJQUAISKEQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-9(2)13-17-14(19-18-13)10(3)16-8-11-4-6-12(7-5-11)15(20)21/h4-7,9-10,16H,8H2,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid?
4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122032327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).