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

C9H16N4S — CID 64574532

IUPAC3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC(CC1CC1)n1c(N)n[nH]c1=S
InChIInChI=1S/C9H16N4S/c1-2-7(5-6-3-4-6)13-8(10)11-12-9(13)14/h6-7H,2-5H2,1H3,(H2,10,11)(H,12,14)
InChIKeyKTFDQBSKILMCEG-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.27
Rot. Bonds4

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

3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 64574532) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID64574532
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC(CC1CC1)n1c(N)n[nH]c1=S
InChIInChI=1S/C9H16N4S/c1-2-7(5-6-3-4-6)13-8(10)11-12-9(13)14/h6-7H,2-5H2,1H3,(H2,10,11)(H,12,14)
InChIKeyKTFDQBSKILMCEG-UHFFFAOYSA-N
XLogP2.27
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione (CID 64574532) is 3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione is CCC(CC1CC1)n1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KTFDQBSKILMCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-2-7(5-6-3-4-6)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-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-cyclopropylbutan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64574532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).