2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane

C13H18N4S — CID 114239965

IUPAC2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane
SMILESc1csc(-c2n[nH]c(C3CCCCCCN3)n2)c1
InChIInChI=1S/C13H18N4S/c1-2-4-8-14-10(6-3-1)12-15-13(17-16-12)11-7-5-9-18-11/h5,7,9-10,14H,1-4,6,8H2,(H,15,16,17)
InChIKeyFVTNYVMMTNSCFY-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.13
Rot. Bonds2

About 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane

2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane (PubChem CID 114239965) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane.

Molecular Properties

Compound Name2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane
PubChem CID114239965
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane
SMILESc1csc(-c2n[nH]c(C3CCCCCCN3)n2)c1
InChIInChI=1S/C13H18N4S/c1-2-4-8-14-10(6-3-1)12-15-13(17-16-12)11-7-5-9-18-11/h5,7,9-10,14H,1-4,6,8H2,(H,15,16,17)
InChIKeyFVTNYVMMTNSCFY-UHFFFAOYSA-N
XLogP3.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane?
The IUPAC name of 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane (CID 114239965) is 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane.
What is the SMILES notation for 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane?
The canonical SMILES for 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane is c1csc(-c2n[nH]c(C3CCCCCCN3)n2)c1.
What is the InChIKey of 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane?
The InChIKey is FVTNYVMMTNSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-2-4-8-14-10(6-3-1)12-15-13(17-16-12)11-7-5-9-18-11/h5,7,9-10,14H,1-4,6,8H2,(H,15,16,17).
What are the key properties of 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane?
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane has a molecular weight of 262.38 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane is sourced from PubChem (CID 114239965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).