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

C15H20ClN7S — CID 4777471

IUPAC3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(CCn3nc(C)c(Cl)c3C)n[nH]c2=S)c1C
InChIInChI=1S/C15H20ClN7S/c1-5-21-10(3)12(8-17-21)23-13(18-19-15(23)24)6-7-22-11(4)14(16)9(2)20-22/h8H,5-7H2,1-4H3,(H,19,24)
InChIKeyBVYPNAWMHWTUDV-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.16
Rot. Bonds5

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

3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4777471) has the molecular formula C15H20ClN7S and a molecular weight of 365.89 g/mol. Its IUPAC name is 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4777471
Molecular FormulaC15H20ClN7S
Molecular Weight365.89 g/mol
Exact Mass365.12
IUPAC Name3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(CCn3nc(C)c(Cl)c3C)n[nH]c2=S)c1C
InChIInChI=1S/C15H20ClN7S/c1-5-21-10(3)12(8-17-21)23-13(18-19-15(23)24)6-7-22-11(4)14(16)9(2)20-22/h8H,5-7H2,1-4H3,(H,19,24)
InChIKeyBVYPNAWMHWTUDV-UHFFFAOYSA-N
XLogP3.16
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 4777471) is 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is CCn1ncc(-n2c(CCn3nc(C)c(Cl)c3C)n[nH]c2=S)c1C.
What is the InChIKey of 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BVYPNAWMHWTUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN7S/c1-5-21-10(3)12(8-17-21)23-13(18-19-15(23)24)6-7-22-11(4)14(16)9(2)20-22/h8H,5-7H2,1-4H3,(H,19,24).
What are the key properties of 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 365.89 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4777471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).