2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole

C18H11N5 — CID 156701775

IUPAC2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole
SMILESc1ccc2c(c1)ccc1c2ccc2[nH]c(-c3ccnnn3)nc21
InChIInChI=1S/C18H11N5/c1-2-4-12-11(3-1)5-6-14-13(12)7-8-15-17(14)21-18(20-15)16-9-10-19-23-22-16/h1-10H,(H,20,21)
InChIKeyXTCWCMPZGJEWPL-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.72
Rot. Bonds1

About 2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole

2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole (PubChem CID 156701775) has the molecular formula C18H11N5 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole.

Molecular Properties

Compound Name2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole
PubChem CID156701775
Molecular FormulaC18H11N5
Molecular Weight297.32 g/mol
Exact Mass297.10
IUPAC Name2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole
SMILESc1ccc2c(c1)ccc1c2ccc2[nH]c(-c3ccnnn3)nc21
InChIInChI=1S/C18H11N5/c1-2-4-12-11(3-1)5-6-14-13(12)7-8-15-17(14)21-18(20-15)16-9-10-19-23-22-16/h1-10H,(H,20,21)
InChIKeyXTCWCMPZGJEWPL-UHFFFAOYSA-N
XLogP3.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline
CID 154631953
2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole
CID 87410342
2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-1,1,2,2-tetraphenylethyl]-1H-naphtho[2,1-e]benzimidazole
CID 175709970
6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 87476732
chrysene;iron
CID 157379031
ethene;picene
CID 175286520
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene
CID 175582575
16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene
CID 86153881
2-(2-chlorophenyl)-3H-imidazo[4,5-f]quinoline
CID 13384431
2-(2-piperazin-1-ylethyl)-3H-benzo[e]benzimidazole
CID 86158604
naphtho[2,1-e][1,2,3]benzothiadiazole
CID 88532442
2,11-dinaphthalen-1-ylbenzo[f][1,10]phenanthroline
CID 164937856

Frequently Asked Questions

What is the IUPAC name of 2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole?
The IUPAC name of 2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole (CID 156701775) is 2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole.
What is the SMILES notation for 2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole?
The canonical SMILES for 2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole is c1ccc2c(c1)ccc1c2ccc2[nH]c(-c3ccnnn3)nc21.
What is the InChIKey of 2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole?
The InChIKey is XTCWCMPZGJEWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5/c1-2-4-12-11(3-1)5-6-14-13(12)7-8-15-17(14)21-18(20-15)16-9-10-19-23-22-16/h1-10H,(H,20,21).
What are the key properties of 2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole?
2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole has a molecular weight of 297.32 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole is sourced from PubChem (CID 156701775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).