N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine

C20H25N5OS — CID 45213346

IUPACN-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine
SMILESCSc1nnc(CN(C)Cc2ccnc3ccccc23)n1CC1CCCO1
InChIInChI=1S/C20H25N5OS/c1-24(12-15-9-10-21-18-8-4-3-7-17(15)18)14-19-22-23-20(27-2)25(19)13-16-6-5-11-26-16/h3-4,7-10,16H,5-6,11-14H2,1-2H3
InChIKeyKIHRVFQSNUAKFC-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.36
Rot. Bonds7

About N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine

N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine (PubChem CID 45213346) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine
PubChem CID45213346
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC NameN-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine
SMILESCSc1nnc(CN(C)Cc2ccnc3ccccc23)n1CC1CCCO1
InChIInChI=1S/C20H25N5OS/c1-24(12-15-9-10-21-18-8-4-3-7-17(15)18)14-19-22-23-20(27-2)25(19)13-16-6-5-11-26-16/h3-4,7-10,16H,5-6,11-14H2,1-2H3
InChIKeyKIHRVFQSNUAKFC-UHFFFAOYSA-N
XLogP3.36
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine with MolForge

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Related Compounds

1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42248021
N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 45197867
1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 25293661
N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42499853
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26404397
1-(2,3-dimethoxyphenyl)-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 25465077
1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26329198
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42345654
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-quinoxalin-6-ylmethanamine
CID 26337620
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 42482905
1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 25296096
1-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45225576

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine?
The IUPAC name of N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine (CID 45213346) is N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine.
What is the SMILES notation for N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine?
The canonical SMILES for N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine is CSc1nnc(CN(C)Cc2ccnc3ccccc23)n1CC1CCCO1.
What is the InChIKey of N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine?
The InChIKey is KIHRVFQSNUAKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-24(12-15-9-10-21-18-8-4-3-7-17(15)18)14-19-22-23-20(27-2)25(19)13-16-6-5-11-26-16/h3-4,7-10,16H,5-6,11-14H2,1-2H3.
What are the key properties of N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine?
N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine has a molecular weight of 383.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine is sourced from PubChem (CID 45213346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).