5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole

C6H11N3S — CID 146611775

IUPAC5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole
SMILESCC(C)SCc1ncn[nH]1
InChIInChI=1S/C6H11N3S/c1-5(2)10-3-6-7-4-8-9-6/h4-5H,3H2,1-2H3,(H,7,8,9)
InChIKeyBVVDFXZZZDQFKL-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.45
Rot. Bonds3

About 5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole

5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole (PubChem CID 146611775) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole
PubChem CID146611775
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole
SMILESCC(C)SCc1ncn[nH]1
InChIInChI=1S/C6H11N3S/c1-5(2)10-3-6-7-4-8-9-6/h4-5H,3H2,1-2H3,(H,7,8,9)
InChIKeyBVVDFXZZZDQFKL-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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Related Compounds

5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
5-heptadecyl-1H-1,2,4-triazole
CID 558137
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951
2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476434
methane;5-propan-2-yl-1H-1,2,4-triazole
CID 158048677
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 171783575
5-(2-methoxyethyl)-1H-1,2,4-triazole
CID 58490953
2-methyl-6-(1H-1,2,4-triazol-5-yl)hexan-3-one
CID 159797633
2-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propane-1,2-diamine
CID 103390085
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine
CID 64546765
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole (CID 146611775) is 5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole is CC(C)SCc1ncn[nH]1.
What is the InChIKey of 5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole?
The InChIKey is BVVDFXZZZDQFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-5(2)10-3-6-7-4-8-9-6/h4-5H,3H2,1-2H3,(H,7,8,9).
What are the key properties of 5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole?
5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-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 5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 146611775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).