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

C10H13N5S — CID 7017490

IUPAC4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccnn1Cc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H13N5S/c1-7-4-5-11-14(7)6-9-12-13-10(16)15(9)8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,13,16)
InChIKeyRFPCPVALSXMPRU-UHFFFAOYSA-N
MW235.32 g/mol
LogP1.83
Rot. Bonds3

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

4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 7017490) has the molecular formula C10H13N5S and a molecular weight of 235.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID7017490
Molecular FormulaC10H13N5S
Molecular Weight235.32 g/mol
Exact Mass235.09
IUPAC Name4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccnn1Cc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H13N5S/c1-7-4-5-11-14(7)6-9-12-13-10(16)15(9)8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,13,16)
InChIKeyRFPCPVALSXMPRU-UHFFFAOYSA-N
XLogP1.83
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 51.83
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-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 7017490) is 4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccnn1Cc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RFPCPVALSXMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5S/c1-7-4-5-11-14(7)6-9-12-13-10(16)15(9)8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,13,16).
What are the key properties of 4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 235.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7017490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).