3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine

C16H23N5S — CID 10425979

IUPAC3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCN2CCC(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C16H23N5S/c17-15-18-16(20-19-15)22-11-10-21-8-6-14(7-9-21)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H3,17,18,19,20)
InChIKeyQBYJJUVRVSZXBY-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.43
Rot. Bonds6

About 3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 10425979) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID10425979
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCN2CCC(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C16H23N5S/c17-15-18-16(20-19-15)22-11-10-21-8-6-14(7-9-21)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H3,17,18,19,20)
InChIKeyQBYJJUVRVSZXBY-UHFFFAOYSA-N
XLogP2.43
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 10425979) is 3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCCN2CCC(Cc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is QBYJJUVRVSZXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c17-15-18-16(20-19-15)22-11-10-21-8-6-14(7-9-21)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H3,17,18,19,20).
What are the key properties of 3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 317.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 10425979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).