2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

C13H16N4 — CID 122244932

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCn1cnnc1CN1CCc2ccccc2C1
InChIInChI=1S/C13H16N4/c1-16-10-14-15-13(16)9-17-7-6-11-4-2-3-5-12(11)8-17/h2-5,10H,6-9H2,1H3
InChIKeyVIBVHSSJAXMMMX-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.37
Rot. Bonds2

About 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 122244932) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID122244932
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCn1cnnc1CN1CCc2ccccc2C1
InChIInChI=1S/C13H16N4/c1-16-10-14-15-13(16)9-17-7-6-11-4-2-3-5-12(11)8-17/h2-5,10H,6-9H2,1H3
InChIKeyVIBVHSSJAXMMMX-UHFFFAOYSA-N
XLogP1.37
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 125169907
4-benzyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 136580193
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
2-[(2-methylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 140988917
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 141217654
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 26408757
1-[(4-methylpiperazin-1-yl)methyl]-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine
CID 155909031
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-[(2-methyl-1,3-dihydroisoindol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 139381612
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 166606235
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 122244932) is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline is Cn1cnnc1CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VIBVHSSJAXMMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-16-10-14-15-13(16)9-17-7-6-11-4-2-3-5-12(11)8-17/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 228.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 122244932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).