N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine

C11H20N4OS — CID 113449462

IUPACN-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ncn[nH]1)C1CCOC1
InChIInChI=1S/C11H20N4OS/c1-2-4-12-10(9-3-5-16-6-9)7-17-11-13-8-14-15-11/h8-10,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyGTWDYXYYNIISSO-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.30
Rot. Bonds7

About N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine

N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine (PubChem CID 113449462) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
PubChem CID113449462
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC NameN-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ncn[nH]1)C1CCOC1
InChIInChI=1S/C11H20N4OS/c1-2-4-12-10(9-3-5-16-6-9)7-17-11-13-8-14-15-11/h8-10,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyGTWDYXYYNIISSO-UHFFFAOYSA-N
XLogP1.30
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine (CID 113449462) is N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine is CCCNC(CSc1ncn[nH]1)C1CCOC1.
What is the InChIKey of N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
The InChIKey is GTWDYXYYNIISSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-2-4-12-10(9-3-5-16-6-9)7-17-11-13-8-14-15-11/h8-10,12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine?
N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine has a molecular weight of 256.37 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxolan-3-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 113449462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).