5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine

C12H23N5S — CID 105061346

IUPAC5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCC1CCNCC1
InChIInChI=1S/C12H23N5S/c1-9(2)17-11(13)15-16-12(17)18-8-5-10-3-6-14-7-4-10/h9-10,14H,3-8H2,1-2H3,(H2,13,15)
InChIKeyPDCNWIVQWFPMCD-UHFFFAOYSA-N
MW269.42 g/mol
LogP1.92
Rot. Bonds5

About 5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine

5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 105061346) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is 5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID105061346
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCC1CCNCC1
InChIInChI=1S/C12H23N5S/c1-9(2)17-11(13)15-16-12(17)18-8-5-10-3-6-14-7-4-10/h9-10,14H,3-8H2,1-2H3,(H2,13,15)
InChIKeyPDCNWIVQWFPMCD-UHFFFAOYSA-N
XLogP1.92
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-propan-2-yl-5-propylsulfanyl-1,2,4-triazol-3-amine
CID 63095762
5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63095774
2-(2-piperidin-4-ylethylsulfanyl)pyrimidine-4,6-diamine
CID 105061330
5-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 103482696
3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 63095245
3-(2-piperidin-4-ylethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 105061340
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-cyclopropyl-N-methyl-1,3-thiazol-2-amine
CID 71968937
2-methylsulfanyl-5-(2-piperidin-4-ylethylsulfanyl)-1,3,4-thiadiazole
CID 105061392
4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 66153258
4-propan-2-yl-5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 64534933
5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 55179525
5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
CID 66364362

Frequently Asked Questions

What is the IUPAC name of 5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine (CID 105061346) is 5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCCC1CCNCC1.
What is the InChIKey of 5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is PDCNWIVQWFPMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-9(2)17-11(13)15-16-12(17)18-8-5-10-3-6-14-7-4-10/h9-10,14H,3-8H2,1-2H3,(H2,13,15).
What are the key properties of 5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 269.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-piperidin-4-ylethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 105061346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).