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

C12H13N5S2 — CID 106105623

IUPAC4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCn1ccc(CCn2c(-c3cccs3)n[nH]c2=S)n1
InChIInChI=1S/C12H13N5S2/c1-16-6-4-9(15-16)5-7-17-11(13-14-12(17)18)10-3-2-8-19-10/h2-4,6,8H,5,7H2,1H3,(H,14,18)
InChIKeyRLHLPLMFAOJUHD-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.65
Rot. Bonds4

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

4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 106105623) has the molecular formula C12H13N5S2 and a molecular weight of 291.41 g/mol. Its IUPAC name is 4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID106105623
Molecular FormulaC12H13N5S2
Molecular Weight291.41 g/mol
Exact Mass291.06
IUPAC Name4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCn1ccc(CCn2c(-c3cccs3)n[nH]c2=S)n1
InChIInChI=1S/C12H13N5S2/c1-16-6-4-9(15-16)5-7-17-11(13-14-12(17)18)10-3-2-8-19-10/h2-4,6,8H,5,7H2,1H3,(H,14,18)
InChIKeyRLHLPLMFAOJUHD-UHFFFAOYSA-N
XLogP2.65
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.65
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-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 106105623) is 4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Cn1ccc(CCn2c(-c3cccs3)n[nH]c2=S)n1.
What is the InChIKey of 4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RLHLPLMFAOJUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S2/c1-16-6-4-9(15-16)5-7-17-11(13-14-12(17)18)10-3-2-8-19-10/h2-4,6,8H,5,7H2,1H3,(H,14,18).
What are the key properties of 4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 291.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106105623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).