N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide

C20H27N5OS — CID 136554099

IUPACN-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
SMILESCCSC1(CNC(=O)c2nnn(-c3cccc4c3CCN(C)C4)c2C)CC1
InChIInChI=1S/C20H27N5OS/c1-4-27-20(9-10-20)13-21-19(26)18-14(2)25(23-22-18)17-7-5-6-15-12-24(3)11-8-16(15)17/h5-7H,4,8-13H2,1-3H3,(H,21,26)
InChIKeyQPAKLTMCGDJAAB-UHFFFAOYSA-N
MW385.54 g/mol
LogP2.58
Rot. Bonds6

About N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide

N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide (PubChem CID 136554099) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
PubChem CID136554099
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC NameN-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
SMILESCCSC1(CNC(=O)c2nnn(-c3cccc4c3CCN(C)C4)c2C)CC1
InChIInChI=1S/C20H27N5OS/c1-4-27-20(9-10-20)13-21-19(26)18-14(2)25(23-22-18)17-7-5-6-15-12-24(3)11-8-16(15)17/h5-7H,4,8-13H2,1-3H3,(H,21,26)
InChIKeyQPAKLTMCGDJAAB-UHFFFAOYSA-N
XLogP2.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The IUPAC name of N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide (CID 136554099) is N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide.
What is the SMILES notation for N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The canonical SMILES for N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide is CCSC1(CNC(=O)c2nnn(-c3cccc4c3CCN(C)C4)c2C)CC1.
What is the InChIKey of N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The InChIKey is QPAKLTMCGDJAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-4-27-20(9-10-20)13-21-19(26)18-14(2)25(23-22-18)17-7-5-6-15-12-24(3)11-8-16(15)17/h5-7H,4,8-13H2,1-3H3,(H,21,26).
What are the key properties of N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide has a molecular weight of 385.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 136554099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).