5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile

C14H10N4O — CID 57457119

IUPAC5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile
SMILESCOc1ccc(-c2n[nH]nc2C#N)c2ccccc12
InChIInChI=1S/C14H10N4O/c1-19-13-7-6-11(9-4-2-3-5-10(9)13)14-12(8-15)16-18-17-14/h2-7H,1H3,(H,16,17,18)
InChIKeyHDPMUEJUMHHXET-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.51
Rot. Bonds2

About 5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile

5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile (PubChem CID 57457119) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is 5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile
PubChem CID57457119
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile
SMILESCOc1ccc(-c2n[nH]nc2C#N)c2ccccc12
InChIInChI=1S/C14H10N4O/c1-19-13-7-6-11(9-4-2-3-5-10(9)13)14-12(8-15)16-18-17-14/h2-7H,1H3,(H,16,17,18)
InChIKeyHDPMUEJUMHHXET-UHFFFAOYSA-N
XLogP2.51
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile (CID 57457119) is 5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile is COc1ccc(-c2n[nH]nc2C#N)c2ccccc12.
What is the InChIKey of 5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile?
The InChIKey is HDPMUEJUMHHXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O/c1-19-13-7-6-11(9-4-2-3-5-10(9)13)14-12(8-15)16-18-17-14/h2-7H,1H3,(H,16,17,18).
What are the key properties of 5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile?
5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile has a molecular weight of 250.26 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 57457119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).