[4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C13H23N5S — CID 63314462

IUPAC[4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCCN2CCCCC2)n1C1CC1
InChIInChI=1S/C13H23N5S/c14-10-12-15-16-13(18(12)11-4-5-11)19-9-8-17-6-2-1-3-7-17/h11H,1-10,14H2
InChIKeyYASFWJNBEAFAJW-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.65
Rot. Bonds6

About [4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314462) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is [4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63314462
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name[4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCCN2CCCCC2)n1C1CC1
InChIInChI=1S/C13H23N5S/c14-10-12-15-16-13(18(12)11-4-5-11)19-9-8-17-6-2-1-3-7-17/h11H,1-10,14H2
InChIKeyYASFWJNBEAFAJW-UHFFFAOYSA-N
XLogP1.65
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63314462) is [4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCCN2CCCCC2)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is YASFWJNBEAFAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c14-10-12-15-16-13(18(12)11-4-5-11)19-9-8-17-6-2-1-3-7-17/h11H,1-10,14H2.
What are the key properties of [4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 281.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).