4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione

C12H23N3S — CID 65038580

IUPAC4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C(CC)(CC)CC
InChIInChI=1S/C12H23N3S/c1-5-9-10-13-14-11(16)15(10)12(6-2,7-3)8-4/h5-9H2,1-4H3,(H,14,16)
InChIKeyBSXNIUPGDIDQIK-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.82
Rot. Bonds6

About 4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 65038580) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID65038580
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C(CC)(CC)CC
InChIInChI=1S/C12H23N3S/c1-5-9-10-13-14-11(16)15(10)12(6-2,7-3)8-4/h5-9H2,1-4H3,(H,14,16)
InChIKeyBSXNIUPGDIDQIK-UHFFFAOYSA-N
XLogP3.82
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
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 4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 65038580) is 4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1C(CC)(CC)CC.
What is the InChIKey of 4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BSXNIUPGDIDQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-5-9-10-13-14-11(16)15(10)12(6-2,7-3)8-4/h5-9H2,1-4H3,(H,14,16).
What are the key properties of 4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 241.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 65038580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).