3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline

C12H14N4 — CID 62695291

IUPAC3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCn1ncnc1C1Cc2ccccc2CN1
InChIInChI=1S/C12H14N4/c1-16-12(14-8-15-16)11-6-9-4-2-3-5-10(9)7-13-11/h2-5,8,11,13H,6-7H2,1H3
InChIKeySQJLHCHMVNBLCX-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.20
Rot. Bonds1

About 3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline

3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 62695291) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID62695291
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCn1ncnc1C1Cc2ccccc2CN1
InChIInChI=1S/C12H14N4/c1-16-12(14-8-15-16)11-6-9-4-2-3-5-10(9)7-13-11/h2-5,8,11,13H,6-7H2,1H3
InChIKeySQJLHCHMVNBLCX-UHFFFAOYSA-N
XLogP1.20
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 43325770
3-(1,7-dimethylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 81456452
(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 104896066
3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 62695078
(3R)-3-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 104915604
3-(6-fluoro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 62376725
N,4-diethyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-triazol-3-amine
CID 115945513
(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 104896049
3-(1-methylpyrazol-4-yl)-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 65196042
(3R)-3-[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
CID 56719826
(3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
CID 72893393
3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895668

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (CID 62695291) is 3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline is Cn1ncnc1C1Cc2ccccc2CN1.
What is the InChIKey of 3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SQJLHCHMVNBLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-16-12(14-8-15-16)11-6-9-4-2-3-5-10(9)7-13-11/h2-5,8,11,13H,6-7H2,1H3.
What are the key properties of 3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 214.27 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 62695291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).