3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole

C10H17N3S — CID 81450694

IUPAC3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(C2(C)CCCS2)n[nH]1
InChIInChI=1S/C10H17N3S/c1-7(2)8-11-9(13-12-8)10(3)5-4-6-14-10/h7H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyDFIHIOVIPKBWEW-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.67
Rot. Bonds2

About 3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole

3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 81450694) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID81450694
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(C2(C)CCCS2)n[nH]1
InChIInChI=1S/C10H17N3S/c1-7(2)8-11-9(13-12-8)10(3)5-4-6-14-10/h7H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyDFIHIOVIPKBWEW-UHFFFAOYSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole (CID 81450694) is 3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(C2(C)CCCS2)n[nH]1.
What is the InChIKey of 3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is DFIHIOVIPKBWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-7(2)8-11-9(13-12-8)10(3)5-4-6-14-10/h7H,4-6H2,1-3H3,(H,11,12,13).
What are the key properties of 3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 211.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 81450694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).