3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione

C8H14N4OS — CID 64574527

IUPAC3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione
SMILESCOC1CCCC1n1c(N)n[nH]c1=S
InChIInChI=1S/C8H14N4OS/c1-13-6-4-2-3-5(6)12-7(9)10-11-8(12)14/h5-6H,2-4H2,1H3,(H2,9,10)(H,11,14)
InChIKeyTVUFVVGEWOVWMF-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.26
Rot. Bonds2

About 3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione

3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64574527) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione
PubChem CID64574527
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione
SMILESCOC1CCCC1n1c(N)n[nH]c1=S
InChIInChI=1S/C8H14N4OS/c1-13-6-4-2-3-5(6)12-7(9)10-11-8(12)14/h5-6H,2-4H2,1H3,(H2,9,10)(H,11,14)
InChIKeyTVUFVVGEWOVWMF-UHFFFAOYSA-N
XLogP1.26
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione (CID 64574527) is 3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione is COC1CCCC1n1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TVUFVVGEWOVWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-13-6-4-2-3-5(6)12-7(9)10-11-8(12)14/h5-6H,2-4H2,1H3,(H2,9,10)(H,11,14).
What are the key properties of 3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 214.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methoxycyclopentyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64574527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).