3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C9H15N3OS — CID 9346246

IUPAC3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H15N3OS/c1-2-3-6-14-9-11-10-8(13)12(9)7-4-5-7/h7H,2-6H2,1H3,(H,10,13)
InChIKeySVYQJNAOWQFUED-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.80
Rot. Bonds5

About 3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 9346246) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID9346246
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H15N3OS/c1-2-3-6-14-9-11-10-8(13)12(9)7-4-5-7/h7H,2-6H2,1H3,(H,10,13)
InChIKeySVYQJNAOWQFUED-UHFFFAOYSA-N
XLogP1.80
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 9346246) is 3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CCCCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is SVYQJNAOWQFUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-2-3-6-14-9-11-10-8(13)12(9)7-4-5-7/h7H,2-6H2,1H3,(H,10,13).
What are the key properties of 3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 213.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9346246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).