3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione

C12H21N3S — CID 63927752

IUPAC3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCC(C)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C12H21N3S/c1-8(2)4-5-9(3)15-11(10-6-7-10)13-14-12(15)16/h8-10H,4-7H2,1-3H3,(H,14,16)
InChIKeyRKKDCRNGHKAMKH-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.82
Rot. Bonds5

About 3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 63927752) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID63927752
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCC(C)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C12H21N3S/c1-8(2)4-5-9(3)15-11(10-6-7-10)13-14-12(15)16/h8-10H,4-7H2,1-3H3,(H,14,16)
InChIKeyRKKDCRNGHKAMKH-UHFFFAOYSA-N
XLogP3.82
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione (CID 63927752) is 3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione is CC(C)CCC(C)n1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RKKDCRNGHKAMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-8(2)4-5-9(3)15-11(10-6-7-10)13-14-12(15)16/h8-10H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 239.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(5-methylhexan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63927752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).