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

C10H15N5S — CID 112670972

IUPAC4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1nn(C)cc1Cn1c(C)n[nH]c1=S
InChIInChI=1S/C10H15N5S/c1-4-9-8(5-14(3)13-9)6-15-7(2)11-12-10(15)16/h5H,4,6H2,1-3H3,(H,12,16)
InChIKeySKOHBJXEIDSAGU-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.59
Rot. Bonds3

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

4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 112670972) has the molecular formula C10H15N5S and a molecular weight of 237.33 g/mol. Its IUPAC name is 4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID112670972
Molecular FormulaC10H15N5S
Molecular Weight237.33 g/mol
Exact Mass237.10
IUPAC Name4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1nn(C)cc1Cn1c(C)n[nH]c1=S
InChIInChI=1S/C10H15N5S/c1-4-9-8(5-14(3)13-9)6-15-7(2)11-12-10(15)16/h5H,4,6H2,1-3H3,(H,12,16)
InChIKeySKOHBJXEIDSAGU-UHFFFAOYSA-N
XLogP1.59
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione (CID 112670972) is 4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione is CCc1nn(C)cc1Cn1c(C)n[nH]c1=S.
What is the InChIKey of 4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SKOHBJXEIDSAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S/c1-4-9-8(5-14(3)13-9)6-15-7(2)11-12-10(15)16/h5H,4,6H2,1-3H3,(H,12,16).
What are the key properties of 4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 237.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 112670972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).