(1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C19H19N5O — CID 99850050

IUPAC(1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nn1)[C@@H]1NCCc2ccccc21
InChIInChI=1S/C19H19N5O/c25-19(18-17-9-5-4-6-14(17)10-11-20-18)21-12-15-13-24(23-22-15)16-7-2-1-3-8-16/h1-9,13,18,20H,10-12H2,(H,21,25)/t18-/m1/s1
InChIKeyLVCMPRNQIOHAJK-GOSISDBHSA-N
MW333.40 g/mol
LogP1.77
Rot. Bonds4

About (1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

(1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 99850050) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is (1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID99850050
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name(1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nn1)[C@@H]1NCCc2ccccc21
InChIInChI=1S/C19H19N5O/c25-19(18-17-9-5-4-6-14(17)10-11-20-18)21-12-15-13-24(23-22-15)16-7-2-1-3-8-16/h1-9,13,18,20H,10-12H2,(H,21,25)/t18-/m1/s1
InChIKeyLVCMPRNQIOHAJK-GOSISDBHSA-N
XLogP1.77
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of (1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 99850050) is (1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for (1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is O=C(NCc1cn(-c2ccccc2)nn1)[C@@H]1NCCc2ccccc21.
What is the InChIKey of (1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is LVCMPRNQIOHAJK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19N5O/c25-19(18-17-9-5-4-6-14(17)10-11-20-18)21-12-15-13-24(23-22-15)16-7-2-1-3-8-16/h1-9,13,18,20H,10-12H2,(H,21,25)/t18-/m1/s1.
What are the key properties of (1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
(1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 333.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1-phenyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 99850050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).