1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine

C16H18N4S — CID 62849104

IUPAC1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
SMILESCc1cccc(C(Sc2nnc3ccccn23)C(C)N)c1
InChIInChI=1S/C16H18N4S/c1-11-6-5-7-13(10-11)15(12(2)17)21-16-19-18-14-8-3-4-9-20(14)16/h3-10,12,15H,17H2,1-2H3
InChIKeyNBWGROAEAJYQNP-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.22
Rot. Bonds4

About 1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine

1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (PubChem CID 62849104) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
PubChem CID62849104
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
SMILESCc1cccc(C(Sc2nnc3ccccn23)C(C)N)c1
InChIInChI=1S/C16H18N4S/c1-11-6-5-7-13(10-11)15(12(2)17)21-16-19-18-14-8-3-4-9-20(14)16/h3-10,12,15H,17H2,1-2H3
InChIKeyNBWGROAEAJYQNP-UHFFFAOYSA-N
XLogP3.22
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline
CID 62851222
1-(3-methylphenyl)-1-phenylsulfanylpropan-2-amine
CID 55020378
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
1-(3-methylphenyl)sulfanyl-1-phenylpropan-2-amine
CID 55017009
(1R)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanol
CID 55238535
1-(1-methylpyrazol-4-yl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine
CID 62848930
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 60626209
3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-1-ol
CID 64899231
[5-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methanamine
CID 107931468
1-(3-chlorophenyl)sulfanyl-1-(3-methylphenyl)propan-2-amine
CID 62645584
1-(3-methylphenyl)-1-pyrimidin-4-ylsulfanylpropan-2-amine
CID 55232465
1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
CID 55020772

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine?
The IUPAC name of 1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (CID 62849104) is 1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine is Cc1cccc(C(Sc2nnc3ccccn23)C(C)N)c1.
What is the InChIKey of 1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine?
The InChIKey is NBWGROAEAJYQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-11-6-5-7-13(10-11)15(12(2)17)21-16-19-18-14-8-3-4-9-20(14)16/h3-10,12,15H,17H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine?
1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine has a molecular weight of 298.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine is sourced from PubChem (CID 62849104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).