5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid

C18H18N4O3 — CID 143165779

IUPAC5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid
SMILESCCCCOc1ccc(-c2n[nH]nc2C#N)c2ccccc12.O=CO
InChIInChI=1S/C17H16N4O.CH2O2/c1-2-3-10-22-16-9-8-14(12-6-4-5-7-13(12)16)17-15(11-18)19-21-20-17;2-1-3/h4-9H,2-3,10H2,1H3,(H,19,20,21);1H,(H,2,3)
InChIKeyWATPEZFCPZAEJZ-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.38
Rot. Bonds5

About 5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid

5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid (PubChem CID 143165779) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid.

Molecular Properties

Compound Name5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid
PubChem CID143165779
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid
SMILESCCCCOc1ccc(-c2n[nH]nc2C#N)c2ccccc12.O=CO
InChIInChI=1S/C17H16N4O.CH2O2/c1-2-3-10-22-16-9-8-14(12-6-4-5-7-13(12)16)17-15(11-18)19-21-20-17;2-1-3/h4-9H,2-3,10H2,1H3,(H,19,20,21);1H,(H,2,3)
InChIKeyWATPEZFCPZAEJZ-UHFFFAOYSA-N
XLogP3.38
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid?
The IUPAC name of 5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid (CID 143165779) is 5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid.
What is the SMILES notation for 5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid?
The canonical SMILES for 5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid is CCCCOc1ccc(-c2n[nH]nc2C#N)c2ccccc12.O=CO.
What is the InChIKey of 5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid?
The InChIKey is WATPEZFCPZAEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.CH2O2/c1-2-3-10-22-16-9-8-14(12-6-4-5-7-13(12)16)17-15(11-18)19-21-20-17;2-1-3/h4-9H,2-3,10H2,1H3,(H,19,20,21);1H,(H,2,3).
What are the key properties of 5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid?
5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid has a molecular weight of 338.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid is sourced from PubChem (CID 143165779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).