3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione

C14H25N3S — CID 107816813

IUPAC3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCCCCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C14H25N3S/c1-11(2)7-5-3-4-6-10-17-13(12-8-9-12)15-16-14(17)18/h11-12H,3-10H2,1-2H3,(H,16,18)
InChIKeyXXQZGEXUBIVWHW-UHFFFAOYSA-N
MW267.44 g/mol
LogP4.42
Rot. Bonds8

About 3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione (PubChem CID 107816813) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
PubChem CID107816813
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCCCCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C14H25N3S/c1-11(2)7-5-3-4-6-10-17-13(12-8-9-12)15-16-14(17)18/h11-12H,3-10H2,1-2H3,(H,16,18)
InChIKeyXXQZGEXUBIVWHW-UHFFFAOYSA-N
XLogP4.42
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione (CID 107816813) is 3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione is CC(C)CCCCCCn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XXQZGEXUBIVWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-11(2)7-5-3-4-6-10-17-13(12-8-9-12)15-16-14(17)18/h11-12H,3-10H2,1-2H3,(H,16,18).
What are the key properties of 3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 267.44 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107816813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).