5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole

C10H16ClN3S — CID 83190065

IUPAC5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC1CSCC1Cl
InChIInChI=1S/C10H16ClN3S/c1-2-3-14-10(12-7-13-14)4-8-5-15-6-9(8)11/h7-9H,2-6H2,1H3
InChIKeyAQBQCYBIDXCFDC-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.20
Rot. Bonds4

About 5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole

5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole (PubChem CID 83190065) has the molecular formula C10H16ClN3S and a molecular weight of 245.78 g/mol. Its IUPAC name is 5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole
PubChem CID83190065
Molecular FormulaC10H16ClN3S
Molecular Weight245.78 g/mol
Exact Mass245.08
IUPAC Name5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC1CSCC1Cl
InChIInChI=1S/C10H16ClN3S/c1-2-3-14-10(12-7-13-14)4-8-5-15-6-9(8)11/h7-9H,2-6H2,1H3
InChIKeyAQBQCYBIDXCFDC-UHFFFAOYSA-N
XLogP2.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole (CID 83190065) is 5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1CC1CSCC1Cl.
What is the InChIKey of 5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole?
The InChIKey is AQBQCYBIDXCFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S/c1-2-3-14-10(12-7-13-14)4-8-5-15-6-9(8)11/h7-9H,2-6H2,1H3.
What are the key properties of 5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole?
5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole has a molecular weight of 245.78 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 83190065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).