8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline

C13H16N4 — CID 114689974

IUPAC8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline
SMILESCn1nncc1Cc1cccc2c1NCCC2
InChIInChI=1S/C13H16N4/c1-17-12(9-15-16-17)8-11-5-2-4-10-6-3-7-14-13(10)11/h2,4-5,9,14H,3,6-8H2,1H3
InChIKeyCXLSSAQDNDFOAK-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.76
Rot. Bonds2

About 8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline

8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 114689974) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline
PubChem CID114689974
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline
SMILESCn1nncc1Cc1cccc2c1NCCC2
InChIInChI=1S/C13H16N4/c1-17-12(9-15-16-17)8-11-5-2-4-10-6-3-7-14-13(10)11/h2,4-5,9,14H,3,6-8H2,1H3
InChIKeyCXLSSAQDNDFOAK-UHFFFAOYSA-N
XLogP1.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline (CID 114689974) is 8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline is Cn1nncc1Cc1cccc2c1NCCC2.
What is the InChIKey of 8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is CXLSSAQDNDFOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-17-12(9-15-16-17)8-11-5-2-4-10-6-3-7-14-13(10)11/h2,4-5,9,14H,3,6-8H2,1H3.
What are the key properties of 8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline?
8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 228.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methyltriazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 114689974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).