(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline

C14H18N4 — CID 104896066

IUPAC(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)n1cnnc1[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H18N4/c1-10(2)18-9-16-17-14(18)13-7-11-5-3-4-6-12(11)8-15-13/h3-6,9-10,13,15H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyLLUJLLSFTNSYLP-ZDUSSCGKSA-N
MW242.33 g/mol
LogP2.25
Rot. Bonds2

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

(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 104896066) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is (3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID104896066
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)n1cnnc1[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H18N4/c1-10(2)18-9-16-17-14(18)13-7-11-5-3-4-6-12(11)8-15-13/h3-6,9-10,13,15H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyLLUJLLSFTNSYLP-ZDUSSCGKSA-N
XLogP2.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

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-(2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 62695291
N,4-diethyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-triazol-3-amine
CID 115945513
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-cyclobutyl-4-propan-2-yl-1,2,4-triazole
CID 115393971
4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 50988293
2-(4-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indole
CID 62694070
(3R)-3-[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
CID 56719826
3-(6-fluoro-1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 62376725
(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 104896049

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (CID 104896066) is (3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline is CC(C)n1cnnc1[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is LLUJLLSFTNSYLP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N4/c1-10(2)18-9-16-17-14(18)13-7-11-5-3-4-6-12(11)8-15-13/h3-6,9-10,13,15H,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 242.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 104896066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).