2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile

C22H17N5O3 — CID 118713690

IUPAC2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile
SMILESCOc1cccc(N(Cc2cn(CC#N)nn2)C2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H17N5O3/c1-30-17-6-4-5-16(11-17)27(14-15-13-26(10-9-23)25-24-15)20-12-21(28)18-7-2-3-8-19(18)22(20)29/h2-8,11-13H,10,14H2,1H3
InChIKeyUQLXAVXWPCWROP-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.78
Rot. Bonds6

About 2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile

2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile (PubChem CID 118713690) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile
PubChem CID118713690
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile
SMILESCOc1cccc(N(Cc2cn(CC#N)nn2)C2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H17N5O3/c1-30-17-6-4-5-16(11-17)27(14-15-13-26(10-9-23)25-24-15)20-12-21(28)18-7-2-3-8-19(18)22(20)29/h2-8,11-13H,10,14H2,1H3
InChIKeyUQLXAVXWPCWROP-UHFFFAOYSA-N
XLogP2.78
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile (CID 118713690) is 2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile is COc1cccc(N(Cc2cn(CC#N)nn2)C2=CC(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile?
The InChIKey is UQLXAVXWPCWROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-30-17-6-4-5-16(11-17)27(14-15-13-26(10-9-23)25-24-15)20-12-21(28)18-7-2-3-8-19(18)22(20)29/h2-8,11-13H,10,14H2,1H3.
What are the key properties of 2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile?
2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile has a molecular weight of 399.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(N-(1,4-dioxonaphthalen-2-yl)-3-methoxyanilino)methyl]triazol-1-yl]acetonitrile is sourced from PubChem (CID 118713690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).