3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid

C18H17N5O3 — CID 22098544

IUPAC3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3ncn(CCC(=O)O)c3=O)cc2)cc1
InChIInChI=1S/C18H17N5O3/c19-17(20)14-3-1-12(2-4-14)13-5-7-15(8-6-13)23-18(26)22(11-21-23)10-9-16(24)25/h1-8,11H,9-10H2,(H3,19,20)(H,24,25)
InChIKeyQKOCFVNKYVNXIP-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.46
Rot. Bonds6

About 3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid

3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid (PubChem CID 22098544) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid
PubChem CID22098544
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3ncn(CCC(=O)O)c3=O)cc2)cc1
InChIInChI=1S/C18H17N5O3/c19-17(20)14-3-1-12(2-4-14)13-5-7-15(8-6-13)23-18(26)22(11-21-23)10-9-16(24)25/h1-8,11H,9-10H2,(H3,19,20)(H,24,25)
InChIKeyQKOCFVNKYVNXIP-UHFFFAOYSA-N
XLogP1.46
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid (CID 22098544) is 3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(-n3ncn(CCC(=O)O)c3=O)cc2)cc1.
What is the InChIKey of 3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid?
The InChIKey is QKOCFVNKYVNXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c19-17(20)14-3-1-12(2-4-14)13-5-7-15(8-6-13)23-18(26)22(11-21-23)10-9-16(24)25/h1-8,11H,9-10H2,(H3,19,20)(H,24,25).
What are the key properties of 3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid?
3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid has a molecular weight of 351.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-carbamimidoylphenyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]propanoic acid is sourced from PubChem (CID 22098544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).