(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline

C12H14N4 — CID 104896049

IUPAC(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCc1nc([C@@H]2Cc3ccccc3CN2)n[nH]1
InChIInChI=1S/C12H14N4/c1-8-14-12(16-15-8)11-6-9-4-2-3-5-10(9)7-13-11/h2-5,11,13H,6-7H2,1H3,(H,14,15,16)/t11-/m0/s1
InChIKeyLXRCEHREWRNHSV-NSHDSACASA-N
MW214.27 g/mol
LogP1.50
Rot. Bonds1

About (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline

(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 104896049) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID104896049
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCc1nc([C@@H]2Cc3ccccc3CN2)n[nH]1
InChIInChI=1S/C12H14N4/c1-8-14-12(16-15-8)11-6-9-4-2-3-5-10(9)7-13-11/h2-5,11,13H,6-7H2,1H3,(H,14,15,16)/t11-/m0/s1
InChIKeyLXRCEHREWRNHSV-NSHDSACASA-N
XLogP1.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline with MolForge

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Launch Full Analysis

Related Compounds

3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
CID 61338732
N,N-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1H-1,2,4-triazol-3-amine
CID 114244272
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 62336192
5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-benzothiazole
CID 43305030
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
3-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 62695291
3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895668
3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 79404336
N,N-diethyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazol-3-amine
CID 116806191
3-tert-butyl-1,2,3,4-tetrahydroisoquinoline
CID 10487896
(3R)-3-[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
CID 56719826

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (CID 104896049) is (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline is Cc1nc([C@@H]2Cc3ccccc3CN2)n[nH]1.
What is the InChIKey of (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is LXRCEHREWRNHSV-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N4/c1-8-14-12(16-15-8)11-6-9-4-2-3-5-10(9)7-13-11/h2-5,11,13H,6-7H2,1H3,(H,14,15,16)/t11-/m0/s1.
What are the key properties of (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 214.27 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 104896049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).