1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride

C20H20Cl3N5O — CID 68849011

IUPAC1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)Nc2ccc3c(c2)CCNC3)nnn1Cc1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C20H19Cl2N5O.ClH/c1-12-19(25-26-27(12)11-15-3-2-4-17(21)18(15)22)20(28)24-16-6-5-14-10-23-8-7-13(14)9-16;/h2-6,9,23H,7-8,10-11H2,1H3,(H,24,28);1H
InChIKeyOROJOIZJKQNFKZ-UHFFFAOYSA-N
MW452.77 g/mol
LogP4.26
Rot. Bonds4

About 1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride

1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride (PubChem CID 68849011) has the molecular formula C20H20Cl3N5O and a molecular weight of 452.77 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride
PubChem CID68849011
Molecular FormulaC20H20Cl3N5O
Molecular Weight452.77 g/mol
Exact Mass451.07
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)Nc2ccc3c(c2)CCNC3)nnn1Cc1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C20H19Cl2N5O.ClH/c1-12-19(25-26-27(12)11-15-3-2-4-17(21)18(15)22)20(28)24-16-6-5-14-10-23-8-7-13(14)9-16;/h2-6,9,23H,7-8,10-11H2,1H3,(H,24,28);1H
InChIKeyOROJOIZJKQNFKZ-UHFFFAOYSA-N
XLogP4.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride (CID 68849011) is 1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride is Cc1c(C(=O)Nc2ccc3c(c2)CCNC3)nnn1Cc1cccc(Cl)c1Cl.Cl.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride?
The InChIKey is OROJOIZJKQNFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O.ClH/c1-12-19(25-26-27(12)11-15-3-2-4-17(21)18(15)22)20(28)24-16-6-5-14-10-23-8-7-13(14)9-16;/h2-6,9,23H,7-8,10-11H2,1H3,(H,24,28);1H.
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride?
1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride has a molecular weight of 452.77 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 68849011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).