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

C9H16N4S — CID 64574533

IUPAC3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C1CCCC1)n1c(N)n[nH]c1=S
InChIInChI=1S/C9H16N4S/c1-6(7-4-2-3-5-7)13-8(10)11-12-9(13)14/h6-7H,2-5H2,1H3,(H2,10,11)(H,12,14)
InChIKeyJMKXMSLUSACBGI-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.27
Rot. Bonds2

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

3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64574533) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID64574533
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C1CCCC1)n1c(N)n[nH]c1=S
InChIInChI=1S/C9H16N4S/c1-6(7-4-2-3-5-7)13-8(10)11-12-9(13)14/h6-7H,2-5H2,1H3,(H2,10,11)(H,12,14)
InChIKeyJMKXMSLUSACBGI-UHFFFAOYSA-N
XLogP2.27
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione
CID 64574532
4-(1-cyclohexylethyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 62407037
4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62896533
3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 64573015
3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300148
3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43645371
3-amino-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 66242232
3-(1-cyclohexylethyl)-4-ethyl-1H-imidazole-2-thione
CID 81335326
1-(1-cyclopentylethyl)tetrazol-5-amine
CID 79506419
3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64571546
4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390137
3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43424254

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione (CID 64574533) is 3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione is CC(C1CCCC1)n1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JMKXMSLUSACBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-6(7-4-2-3-5-7)13-8(10)11-12-9(13)14/h6-7H,2-5H2,1H3,(H2,10,11)(H,12,14).
What are the key properties of 3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64574533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).