4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C9H14N6S — CID 62117553

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1Cc1nncn1C
InChIInChI=1S/C9H14N6S/c1-6(2)8-12-13-9(16)15(8)4-7-11-10-5-14(7)3/h5-6H,4H2,1-3H3,(H,13,16)
InChIKeyLEDISVCGECNKKZ-UHFFFAOYSA-N
MW238.32 g/mol
LogP1.24
Rot. Bonds3

About 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 62117553) has the molecular formula C9H14N6S and a molecular weight of 238.32 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID62117553
Molecular FormulaC9H14N6S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1Cc1nncn1C
InChIInChI=1S/C9H14N6S/c1-6(2)8-12-13-9(16)15(8)4-7-11-10-5-14(7)3/h5-6H,4H2,1-3H3,(H,13,16)
InChIKeyLEDISVCGECNKKZ-UHFFFAOYSA-N
XLogP1.24
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 62117553) is 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1Cc1nncn1C.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LEDISVCGECNKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S/c1-6(2)8-12-13-9(16)15(8)4-7-11-10-5-14(7)3/h5-6H,4H2,1-3H3,(H,13,16).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 238.32 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62117553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).