2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H19N5 — CID 56896484

IUPAC2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIInChI=1S/C20H19N5/c1-2-6-16(7-3-1)25-13-15(22-23-25)12-24-11-10-18-17-8-4-5-9-19(17)21-20(18)14-24/h1-9,13,21H,10-12,14H2
InChIKeyITWKMNNEXOVUKO-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.31
Rot. Bonds3

About 2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 56896484) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID56896484
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIInChI=1S/C20H19N5/c1-2-6-16(7-3-1)25-13-15(22-23-25)12-24-11-10-18-17-8-4-5-9-19(17)21-20(18)14-24/h1-9,13,21H,10-12,14H2
InChIKeyITWKMNNEXOVUKO-UHFFFAOYSA-N
XLogP3.31
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 56896484) is 2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is c1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1.
What is the InChIKey of 2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is ITWKMNNEXOVUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-2-6-16(7-3-1)25-13-15(22-23-25)12-24-11-10-18-17-8-4-5-9-19(17)21-20(18)14-24/h1-9,13,21H,10-12,14H2.
What are the key properties of 2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 329.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltriazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 56896484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).