N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C18H17N5O — CID 167874848

IUPACN-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(Nc1cn(-c2ccccc2)nn1)C1CNCc2ccccc21
InChIInChI=1S/C18H17N5O/c24-18(16-11-19-10-13-6-4-5-9-15(13)16)20-17-12-23(22-21-17)14-7-2-1-3-8-14/h1-9,12,16,19H,10-11H2,(H,20,24)
InChIKeyVHROKMNEMDMDBJ-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.09
Rot. Bonds3

About N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (PubChem CID 167874848) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
PubChem CID167874848
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC NameN-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(Nc1cn(-c2ccccc2)nn1)C1CNCc2ccccc21
InChIInChI=1S/C18H17N5O/c24-18(16-11-19-10-13-6-4-5-9-15(13)16)20-17-12-23(22-21-17)14-7-2-1-3-8-14/h1-9,12,16,19H,10-11H2,(H,20,24)
InChIKeyVHROKMNEMDMDBJ-UHFFFAOYSA-N
XLogP2.09
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (CID 167874848) is N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is O=C(Nc1cn(-c2ccccc2)nn1)C1CNCc2ccccc21.
What is the InChIKey of N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is VHROKMNEMDMDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c24-18(16-11-19-10-13-6-4-5-9-15(13)16)20-17-12-23(22-21-17)14-7-2-1-3-8-14/h1-9,12,16,19H,10-11H2,(H,20,24).
What are the key properties of N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 319.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 167874848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).