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

C12H18N4S — CID 62848594

IUPACN-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine
SMILESCC(C)NCCCSc1nnc2ccccn12
InChIInChI=1S/C12H18N4S/c1-10(2)13-7-5-9-17-12-15-14-11-6-3-4-8-16(11)12/h3-4,6,8,10,13H,5,7,9H2,1-2H3
InChIKeySYGRWTLNAHWUDM-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.21
Rot. Bonds6

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

N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine (PubChem CID 62848594) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine
PubChem CID62848594
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC NameN-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine
SMILESCC(C)NCCCSc1nnc2ccccn12
InChIInChI=1S/C12H18N4S/c1-10(2)13-7-5-9-17-12-15-14-11-6-3-4-8-16(11)12/h3-4,6,8,10,13H,5,7,9H2,1-2H3
InChIKeySYGRWTLNAHWUDM-UHFFFAOYSA-N
XLogP2.21
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine with MolForge

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Related Compounds

1-(propan-2-ylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 62851233
5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentanenitrile
CID 60626204
(2S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine
CID 104889221
2-(propylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 63054624
2-methyl-2-(methylamino)-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentan-1-ol
CID 64808604
N-[(2S)-butan-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 8015110
N'-hydroxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
CID 55126543
4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline
CID 62850910
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
2-amino-2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentanoic acid
CID 62850363
3-(2-azidoethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 55209832
2,3-dimethyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-ol
CID 114399591

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine?
The IUPAC name of N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine (CID 62848594) is N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine.
What is the SMILES notation for N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine?
The canonical SMILES for N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine is CC(C)NCCCSc1nnc2ccccn12.
What is the InChIKey of N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine?
The InChIKey is SYGRWTLNAHWUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-10(2)13-7-5-9-17-12-15-14-11-6-3-4-8-16(11)12/h3-4,6,8,10,13H,5,7,9H2,1-2H3.
What are the key properties of N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine?
N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine has a molecular weight of 250.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine is sourced from PubChem (CID 62848594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).