3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole

C14H27N3S — CID 20761926

IUPAC3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole
SMILESCCCCCCCCCSc1n[nH]c(C(C)C)n1
InChIInChI=1S/C14H27N3S/c1-4-5-6-7-8-9-10-11-18-14-15-13(12(2)3)16-17-14/h12H,4-11H2,1-3H3,(H,15,16,17)
InChIKeyCSZNPZPWGPPKKD-UHFFFAOYSA-N
MW269.46 g/mol
LogP4.77
Rot. Bonds10

About 3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole

3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 20761926) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID20761926
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole
SMILESCCCCCCCCCSc1n[nH]c(C(C)C)n1
InChIInChI=1S/C14H27N3S/c1-4-5-6-7-8-9-10-11-18-14-15-13(12(2)3)16-17-14/h12H,4-11H2,1-3H3,(H,15,16,17)
InChIKeyCSZNPZPWGPPKKD-UHFFFAOYSA-N
XLogP4.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole (CID 20761926) is 3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole is CCCCCCCCCSc1n[nH]c(C(C)C)n1.
What is the InChIKey of 3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is CSZNPZPWGPPKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-4-5-6-7-8-9-10-11-18-14-15-13(12(2)3)16-17-14/h12H,4-11H2,1-3H3,(H,15,16,17).
What are the key properties of 3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole?
3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 269.46 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 20761926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).