2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

C24H26N4O2S — CID 36542011

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)CCCN2C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-30-20-11-12-21-19(14-20)8-5-13-27(21)22(29)16-31-24-26-25-23(18-9-10-18)28(24)15-17-6-3-2-4-7-17/h2-4,6-7,11-12,14,18H,5,8-10,13,15-16H2,1H3
InChIKeyUDTVTOTXYQSWGF-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.28
Rot. Bonds7

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 36542011) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID36542011
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)CCCN2C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-30-20-11-12-21-19(14-20)8-5-13-27(21)22(29)16-31-24-26-25-23(18-9-10-18)28(24)15-17-6-3-2-4-7-17/h2-4,6-7,11-12,14,18H,5,8-10,13,15-16H2,1H3
InChIKeyUDTVTOTXYQSWGF-UHFFFAOYSA-N
XLogP4.28
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 36540944
N-[[4-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4275424
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78785588
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 42042419
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 41249464
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7989113
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16502774
ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3168297
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86958088
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 36542011) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone is COc1ccc2c(c1)CCCN2C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is UDTVTOTXYQSWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-30-20-11-12-21-19(14-20)8-5-13-27(21)22(29)16-31-24-26-25-23(18-9-10-18)28(24)15-17-6-3-2-4-7-17/h2-4,6-7,11-12,14,18H,5,8-10,13,15-16H2,1H3.
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 434.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 36542011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).