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

C11H14N4S — CID 115389996

IUPAC3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cccnc1-c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C11H14N4S/c1-7(2)15-10(13-14-11(15)16)9-8(3)5-4-6-12-9/h4-7H,1-3H3,(H,14,16)
InChIKeyVSJYWGGHFYPTIJ-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.89
Rot. Bonds2

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

3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115389996) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115389996
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cccnc1-c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C11H14N4S/c1-7(2)15-10(13-14-11(15)16)9-8(3)5-4-6-12-9/h4-7H,1-3H3,(H,14,16)
InChIKeyVSJYWGGHFYPTIJ-UHFFFAOYSA-N
XLogP2.89
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115389996) is 3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1cccnc1-c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VSJYWGGHFYPTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-7(2)15-10(13-14-11(15)16)9-8(3)5-4-6-12-9/h4-7H,1-3H3,(H,14,16).
What are the key properties of 3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 234.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).