3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C6H11N3S — CID 17060530

IUPAC3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C6H11N3S/c1-4(2)9-5(3)7-8-6(9)10/h4H,1-3H3,(H,8,10)
InChIKeyVASORQSEVCDPBL-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.83
Rot. Bonds1

About 3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 17060530) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID17060530
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C6H11N3S/c1-4(2)9-5(3)7-8-6(9)10/h4H,1-3H3,(H,8,10)
InChIKeyVASORQSEVCDPBL-UHFFFAOYSA-N
XLogP1.83
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 17060530) is 3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VASORQSEVCDPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-4(2)9-5(3)7-8-6(9)10/h4H,1-3H3,(H,8,10).
What are the key properties of 3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 157.24 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17060530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).