(3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone

C14H16N4O — CID 114213404

IUPAC(3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
SMILESCCn1nncc1C(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H16N4O/c1-2-18-13(9-16-17-18)14(19)12-5-3-4-10-8-15-7-6-11(10)12/h3-5,9,15H,2,6-8H2,1H3
InChIKeyQLLKXLYUBZUUGF-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.17
Rot. Bonds3

About (3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone

(3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone (PubChem CID 114213404) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is (3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone.

Molecular Properties

Compound Name(3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
PubChem CID114213404
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name(3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
SMILESCCn1nncc1C(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H16N4O/c1-2-18-13(9-16-17-18)14(19)12-5-3-4-10-8-15-7-6-11(10)12/h3-5,9,15H,2,6-8H2,1H3
InChIKeyQLLKXLYUBZUUGF-UHFFFAOYSA-N
XLogP1.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one
CID 116612471
(2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
CID 114213093
2-(1-methylpyrazol-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612581
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558061
(2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 107515016
(2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612505
N-(2-methylpentan-3-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558421
2-[ethyl(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)amino]acetic acid
CID 104558460
2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612571
(4-methoxy-2-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612565
1-(3-ethyltriazol-4-yl)-2-piperidin-4-ylethanone
CID 84735384
N-(cyclopropylmethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558608

Frequently Asked Questions

What is the IUPAC name of (3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The IUPAC name of (3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone (CID 114213404) is (3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone.
What is the SMILES notation for (3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The canonical SMILES for (3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone is CCn1nncc1C(=O)c1cccc2c1CCNC2.
What is the InChIKey of (3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The InChIKey is QLLKXLYUBZUUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-2-18-13(9-16-17-18)14(19)12-5-3-4-10-8-15-7-6-11(10)12/h3-5,9,15H,2,6-8H2,1H3.
What are the key properties of (3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
(3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone has a molecular weight of 256.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone is sourced from PubChem (CID 114213404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).