1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine

C15H21N5S — CID 50976227

IUPAC1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine
SMILESc1ccc(CN2CCC(NCCSc3ncn[nH]3)C2)cc1
InChIInChI=1S/C15H21N5S/c1-2-4-13(5-3-1)10-20-8-6-14(11-20)16-7-9-21-15-17-12-18-19-15/h1-5,12,14,16H,6-11H2,(H,17,18,19)
InChIKeyXVGGUSHJKYURLX-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.76
Rot. Bonds7

About 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine

1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine (PubChem CID 50976227) has the molecular formula C15H21N5S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine
PubChem CID50976227
Molecular FormulaC15H21N5S
Molecular Weight303.43 g/mol
Exact Mass303.15
IUPAC Name1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine
SMILESc1ccc(CN2CCC(NCCSc3ncn[nH]3)C2)cc1
InChIInChI=1S/C15H21N5S/c1-2-4-13(5-3-1)10-20-8-6-14(11-20)16-7-9-21-15-17-12-18-19-15/h1-5,12,14,16H,6-11H2,(H,17,18,19)
InChIKeyXVGGUSHJKYURLX-UHFFFAOYSA-N
XLogP1.76
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine?
The IUPAC name of 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine (CID 50976227) is 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine is c1ccc(CN2CCC(NCCSc3ncn[nH]3)C2)cc1.
What is the InChIKey of 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine?
The InChIKey is XVGGUSHJKYURLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-2-4-13(5-3-1)10-20-8-6-14(11-20)16-7-9-21-15-17-12-18-19-15/h1-5,12,14,16H,6-11H2,(H,17,18,19).
What are the key properties of 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine?
1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine has a molecular weight of 303.43 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 50976227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).