2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid

C19H16N4O5 — CID 59994113

IUPAC2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid
SMILESN#Cc1n[nH]nc1-c1ccc2cc(OCCCC(C(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C19H16N4O5/c20-10-16-17(22-23-21-16)13-4-3-12-9-14(6-5-11(12)8-13)28-7-1-2-15(18(24)25)19(26)27/h3-6,8-9,15H,1-2,7H2,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyGNACHHBVUWREDR-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.44
Rot. Bonds8

About 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid

2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid (PubChem CID 59994113) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid
PubChem CID59994113
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid
SMILESN#Cc1n[nH]nc1-c1ccc2cc(OCCCC(C(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C19H16N4O5/c20-10-16-17(22-23-21-16)13-4-3-12-9-14(6-5-11(12)8-13)28-7-1-2-15(18(24)25)19(26)27/h3-6,8-9,15H,1-2,7H2,(H,24,25)(H,26,27)(H,21,22,23)
InChIKeyGNACHHBVUWREDR-UHFFFAOYSA-N
XLogP2.44
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid?
The IUPAC name of 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid (CID 59994113) is 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid.
What is the SMILES notation for 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid?
The canonical SMILES for 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid is N#Cc1n[nH]nc1-c1ccc2cc(OCCCC(C(=O)O)C(=O)O)ccc2c1.
What is the InChIKey of 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid?
The InChIKey is GNACHHBVUWREDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c20-10-16-17(22-23-21-16)13-4-3-12-9-14(6-5-11(12)8-13)28-7-1-2-15(18(24)25)19(26)27/h3-6,8-9,15H,1-2,7H2,(H,24,25)(H,26,27)(H,21,22,23).
What are the key properties of 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid?
2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid has a molecular weight of 380.36 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid is sourced from PubChem (CID 59994113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).