3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide

C10H16ClN3O2S — CID 63389628

IUPAC3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide
SMILESCC(C)c1nnc(Cl)n1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H16ClN3O2S/c1-7(2)8-12-13-9(11)14(8)10(3)4-5-17(15,16)6-10/h7H,4-6H2,1-3H3
InChIKeyJSTOFRWKMWHLKC-UHFFFAOYSA-N
MW277.78 g/mol
LogP1.59
Rot. Bonds2

About 3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide

3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide (PubChem CID 63389628) has the molecular formula C10H16ClN3O2S and a molecular weight of 277.78 g/mol. Its IUPAC name is 3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide
PubChem CID63389628
Molecular FormulaC10H16ClN3O2S
Molecular Weight277.78 g/mol
Exact Mass277.07
IUPAC Name3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide
SMILESCC(C)c1nnc(Cl)n1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H16ClN3O2S/c1-7(2)8-12-13-9(11)14(8)10(3)4-5-17(15,16)6-10/h7H,4-6H2,1-3H3
InChIKeyJSTOFRWKMWHLKC-UHFFFAOYSA-N
XLogP1.59
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide?
The IUPAC name of 3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide (CID 63389628) is 3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for 3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide?
The canonical SMILES for 3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide is CC(C)c1nnc(Cl)n1C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide?
The InChIKey is JSTOFRWKMWHLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2S/c1-7(2)8-12-13-9(11)14(8)10(3)4-5-17(15,16)6-10/h7H,4-6H2,1-3H3.
What are the key properties of 3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide?
3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide has a molecular weight of 277.78 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 63389628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).