4-(2-propan-2-ylsulfanylethyl)-2H-triazole

C7H13N3S — CID 178008763

IUPAC4-(2-propan-2-ylsulfanylethyl)-2H-triazole
SMILESCC(C)SCCc1cn[nH]n1
InChIInChI=1S/C7H13N3S/c1-6(2)11-4-3-7-5-8-10-9-7/h5-6H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyPBCXADOKJHVZFR-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.49
Rot. Bonds4

About 4-(2-propan-2-ylsulfanylethyl)-2H-triazole

4-(2-propan-2-ylsulfanylethyl)-2H-triazole (PubChem CID 178008763) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 4-(2-propan-2-ylsulfanylethyl)-2H-triazole.

Molecular Properties

Compound Name4-(2-propan-2-ylsulfanylethyl)-2H-triazole
PubChem CID178008763
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name4-(2-propan-2-ylsulfanylethyl)-2H-triazole
SMILESCC(C)SCCc1cn[nH]n1
InChIInChI=1S/C7H13N3S/c1-6(2)11-4-3-7-5-8-10-9-7/h5-6H,3-4H2,1-2H3,(H,8,9,10)
InChIKeyPBCXADOKJHVZFR-UHFFFAOYSA-N
XLogP1.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylsulfanylethyl)-2H-triazole?
The IUPAC name of 4-(2-propan-2-ylsulfanylethyl)-2H-triazole (CID 178008763) is 4-(2-propan-2-ylsulfanylethyl)-2H-triazole.
What is the SMILES notation for 4-(2-propan-2-ylsulfanylethyl)-2H-triazole?
The canonical SMILES for 4-(2-propan-2-ylsulfanylethyl)-2H-triazole is CC(C)SCCc1cn[nH]n1.
What is the InChIKey of 4-(2-propan-2-ylsulfanylethyl)-2H-triazole?
The InChIKey is PBCXADOKJHVZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-6(2)11-4-3-7-5-8-10-9-7/h5-6H,3-4H2,1-2H3,(H,8,9,10).
What are the key properties of 4-(2-propan-2-ylsulfanylethyl)-2H-triazole?
4-(2-propan-2-ylsulfanylethyl)-2H-triazole has a molecular weight of 171.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-ylsulfanylethyl)-2H-triazole is sourced from PubChem (CID 178008763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).