1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole

C17H15N5O2 — CID 91266908

IUPAC1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole
SMILESO=NCc1ccc(C(c2ccc(CN=O)cc2)n2cncn2)cc1
InChIInChI=1S/C17H15N5O2/c23-20-9-13-1-5-15(6-2-13)17(22-12-18-11-19-22)16-7-3-14(4-8-16)10-21-24/h1-8,11-12,17H,9-10H2
InChIKeyJOIMDSOAYGHCHW-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.45
Rot. Bonds7

About 1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole

1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole (PubChem CID 91266908) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole
PubChem CID91266908
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole
SMILESO=NCc1ccc(C(c2ccc(CN=O)cc2)n2cncn2)cc1
InChIInChI=1S/C17H15N5O2/c23-20-9-13-1-5-15(6-2-13)17(22-12-18-11-19-22)16-7-3-14(4-8-16)10-21-24/h1-8,11-12,17H,9-10H2
InChIKeyJOIMDSOAYGHCHW-UHFFFAOYSA-N
XLogP3.45
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole (CID 91266908) is 1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole is O=NCc1ccc(C(c2ccc(CN=O)cc2)n2cncn2)cc1.
What is the InChIKey of 1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole?
The InChIKey is JOIMDSOAYGHCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c23-20-9-13-1-5-15(6-2-13)17(22-12-18-11-19-22)16-7-3-14(4-8-16)10-21-24/h1-8,11-12,17H,9-10H2.
What are the key properties of 1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole?
1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole has a molecular weight of 321.34 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 91266908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).