(1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine

C19H24N4OS — CID 97211230

IUPAC(1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
SMILESCOc1cc(CN[C@H](c2nnc3ccccn23)C(C)C)ccc1SC
InChIInChI=1S/C19H24N4OS/c1-13(2)18(19-22-21-17-7-5-6-10-23(17)19)20-12-14-8-9-16(25-4)15(11-14)24-3/h5-11,13,18,20H,12H2,1-4H3/t18-/m0/s1
InChIKeyVDQXTIUBTMKTGT-SFHVURJKSA-N
MW356.50 g/mol
LogP3.95
Rot. Bonds7

About (1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine

(1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine (PubChem CID 97211230) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is (1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
PubChem CID97211230
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name(1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
SMILESCOc1cc(CN[C@H](c2nnc3ccccn23)C(C)C)ccc1SC
InChIInChI=1S/C19H24N4OS/c1-13(2)18(19-22-21-17-7-5-6-10-23(17)19)20-12-14-8-9-16(25-4)15(11-14)24-3/h5-11,13,18,20H,12H2,1-4H3/t18-/m0/s1
InChIKeyVDQXTIUBTMKTGT-SFHVURJKSA-N
XLogP3.95
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
CID 75419226
2-methoxy-5-[[[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]methyl]phenol
CID 56823178
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697749
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 42919862
N-[(4-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 43230914
2-(2,4-dimethoxyphenyl)-N-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474102
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697735
N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 119164163
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120510529
(1S)-2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
CID 97108873
3,4,5-trimethoxy-N-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 23474062
3-[[[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]methyl]-1H-pyridin-2-one
CID 146145013

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine?
The IUPAC name of (1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine (CID 97211230) is (1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine.
What is the SMILES notation for (1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine?
The canonical SMILES for (1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine is COc1cc(CN[C@H](c2nnc3ccccn23)C(C)C)ccc1SC.
What is the InChIKey of (1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine?
The InChIKey is VDQXTIUBTMKTGT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-13(2)18(19-22-21-17-7-5-6-10-23(17)19)20-12-14-8-9-16(25-4)15(11-14)24-3/h5-11,13,18,20H,12H2,1-4H3/t18-/m0/s1.
What are the key properties of (1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine?
(1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine has a molecular weight of 356.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine is sourced from PubChem (CID 97211230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).