2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione

C22H18N4O2 — CID 118713705

IUPAC2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
SMILESC=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccccc2)nn1
InChIInChI=1S/C22H18N4O2/c1-2-12-25-14-16(23-24-25)15-26(17-8-4-3-5-9-17)20-13-21(27)18-10-6-7-11-19(18)22(20)28/h2-11,13-14H,1,12,15H2
InChIKeySHAGQHDCGWKQIJ-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.43
Rot. Bonds6

About 2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione

2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione (PubChem CID 118713705) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
PubChem CID118713705
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
SMILESC=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccccc2)nn1
InChIInChI=1S/C22H18N4O2/c1-2-12-25-14-16(23-24-25)15-26(17-8-4-3-5-9-17)20-13-21(27)18-10-6-7-11-19(18)22(20)28/h2-11,13-14H,1,12,15H2
InChIKeySHAGQHDCGWKQIJ-UHFFFAOYSA-N
XLogP3.43
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
The IUPAC name of 2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione (CID 118713705) is 2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione is C=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccccc2)nn1.
What is the InChIKey of 2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
The InChIKey is SHAGQHDCGWKQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-2-12-25-14-16(23-24-25)15-26(17-8-4-3-5-9-17)20-13-21(27)18-10-6-7-11-19(18)22(20)28/h2-11,13-14H,1,12,15H2.
What are the key properties of 2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione?
2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione has a molecular weight of 370.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione is sourced from PubChem (CID 118713705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).