N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

C17H20N4S — CID 95607549

IUPACN-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESCc1nnc2n1C[C@H](CNCc1csc3ccccc13)CC2
InChIInChI=1S/C17H20N4S/c1-12-19-20-17-7-6-13(10-21(12)17)8-18-9-14-11-22-16-5-3-2-4-15(14)16/h2-5,11,13,18H,6-10H2,1H3/t13-/m0/s1
InChIKeyCHMOGWTXFFRKHB-ZDUSSCGKSA-N
MW312.44 g/mol
LogP3.15
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (PubChem CID 95607549) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
PubChem CID95607549
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
SMILESCc1nnc2n1C[C@H](CNCc1csc3ccccc13)CC2
InChIInChI=1S/C17H20N4S/c1-12-19-20-17-7-6-13(10-21(12)17)8-18-9-14-11-22-16-5-3-2-4-15(14)16/h2-5,11,13,18H,6-10H2,1H3/t13-/m0/s1
InChIKeyCHMOGWTXFFRKHB-ZDUSSCGKSA-N
XLogP3.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine with MolForge

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95979112
N-(1-benzothiophen-3-ylmethyl)-1-(thian-4-yl)methanamine
CID 113235576
N-(1-benzothiophen-3-ylmethyl)-1-cyclohexylmethanamine
CID 55198456
3-[(1-benzothiophen-3-ylmethylamino)methyl]cyclobutan-1-amine
CID 115214140
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-1-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine
CID 56780979
N-methyl-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95732943
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanol
CID 71755954
[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 95970239
N-(1-benzothiophen-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 55023246
N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95610736
N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
CID 62698294

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine (CID 95607549) is N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is Cc1nnc2n1C[C@H](CNCc1csc3ccccc13)CC2.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
The InChIKey is CHMOGWTXFFRKHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4S/c1-12-19-20-17-7-6-13(10-21(12)17)8-18-9-14-11-22-16-5-3-2-4-15(14)16/h2-5,11,13,18H,6-10H2,1H3/t13-/m0/s1.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine?
N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine has a molecular weight of 312.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine is sourced from PubChem (CID 95607549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).