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

C14H18ClN7S — CID 4777418

IUPAC3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(Cn3nc(C)c(Cl)c3C)n[nH]c2=S)c1C
InChIInChI=1S/C14H18ClN7S/c1-5-20-9(3)11(6-16-20)22-12(17-18-14(22)23)7-21-10(4)13(15)8(2)19-21/h6H,5,7H2,1-4H3,(H,18,23)
InChIKeyDWGVNHQFIHSFCX-UHFFFAOYSA-N
MW351.87 g/mol
LogP2.97
Rot. Bonds4

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

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4777418) has the molecular formula C14H18ClN7S and a molecular weight of 351.87 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4777418
Molecular FormulaC14H18ClN7S
Molecular Weight351.87 g/mol
Exact Mass351.10
IUPAC Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(Cn3nc(C)c(Cl)c3C)n[nH]c2=S)c1C
InChIInChI=1S/C14H18ClN7S/c1-5-20-9(3)11(6-16-20)22-12(17-18-14(22)23)7-21-10(4)13(15)8(2)19-21/h6H,5,7H2,1-4H3,(H,18,23)
InChIKeyDWGVNHQFIHSFCX-UHFFFAOYSA-N
XLogP2.97
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 4777418) is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is CCn1ncc(-n2c(Cn3nc(C)c(Cl)c3C)n[nH]c2=S)c1C.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DWGVNHQFIHSFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN7S/c1-5-20-9(3)11(6-16-20)22-12(17-18-14(22)23)7-21-10(4)13(15)8(2)19-21/h6H,5,7H2,1-4H3,(H,18,23).
What are the key properties of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 351.87 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4777418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).