3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid

C13H14N4O3 — CID 107460604

IUPAC3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
SMILESNC(=O)c1cccc(Cn2cc(CCC(=O)O)nn2)c1
InChIInChI=1S/C13H14N4O3/c14-13(20)10-3-1-2-9(6-10)7-17-8-11(15-16-17)4-5-12(18)19/h1-3,6,8H,4-5,7H2,(H2,14,20)(H,18,19)
InChIKeyKTTNXGOWVWDXRK-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.44
Rot. Bonds6

About 3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid

3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107460604) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID107460604
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
SMILESNC(=O)c1cccc(Cn2cc(CCC(=O)O)nn2)c1
InChIInChI=1S/C13H14N4O3/c14-13(20)10-3-1-2-9(6-10)7-17-8-11(15-16-17)4-5-12(18)19/h1-3,6,8H,4-5,7H2,(H2,14,20)(H,18,19)
InChIKeyKTTNXGOWVWDXRK-UHFFFAOYSA-N
XLogP0.44
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
1-benzyl-N-[(3-carbamoylphenyl)methyl]triazole-4-carboxamide
CID 32637465
[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate
CID 53230451
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid
CID 90219338
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
CID 159838182

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid (CID 107460604) is 3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid is NC(=O)c1cccc(Cn2cc(CCC(=O)O)nn2)c1.
What is the InChIKey of 3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is KTTNXGOWVWDXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-13(20)10-3-1-2-9(6-10)7-17-8-11(15-16-17)4-5-12(18)19/h1-3,6,8H,4-5,7H2,(H2,14,20)(H,18,19).
What are the key properties of 3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).