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

C6H11N3S — CID 14359225

IUPAC4-(propan-2-ylsulfanylmethyl)-2H-triazole
SMILESCC(C)SCc1cn[nH]n1
InChIInChI=1S/C6H11N3S/c1-5(2)10-4-6-3-7-9-8-6/h3,5H,4H2,1-2H3,(H,7,8,9)
InChIKeyRPHQYZGGZYETFC-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.45
Rot. Bonds3

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

4-(propan-2-ylsulfanylmethyl)-2H-triazole (PubChem CID 14359225) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 4-(propan-2-ylsulfanylmethyl)-2H-triazole.

Molecular Properties

Compound Name4-(propan-2-ylsulfanylmethyl)-2H-triazole
PubChem CID14359225
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name4-(propan-2-ylsulfanylmethyl)-2H-triazole
SMILESCC(C)SCc1cn[nH]n1
InChIInChI=1S/C6H11N3S/c1-5(2)10-4-6-3-7-9-8-6/h3,5H,4H2,1-2H3,(H,7,8,9)
InChIKeyRPHQYZGGZYETFC-UHFFFAOYSA-N
XLogP1.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfanylmethyl)-2H-triazole?
The IUPAC name of 4-(propan-2-ylsulfanylmethyl)-2H-triazole (CID 14359225) is 4-(propan-2-ylsulfanylmethyl)-2H-triazole.
What is the SMILES notation for 4-(propan-2-ylsulfanylmethyl)-2H-triazole?
The canonical SMILES for 4-(propan-2-ylsulfanylmethyl)-2H-triazole is CC(C)SCc1cn[nH]n1.
What is the InChIKey of 4-(propan-2-ylsulfanylmethyl)-2H-triazole?
The InChIKey is RPHQYZGGZYETFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-5(2)10-4-6-3-7-9-8-6/h3,5H,4H2,1-2H3,(H,7,8,9).
What are the key properties of 4-(propan-2-ylsulfanylmethyl)-2H-triazole?
4-(propan-2-ylsulfanylmethyl)-2H-triazole has a molecular weight of 157.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfanylmethyl)-2H-triazole is sourced from PubChem (CID 14359225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).