3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione

C12H18ClN5OS — CID 3692055

IUPAC3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCOCCCn1c(-c2c(Cl)c(C)nn2C)n[nH]c1=S
InChIInChI=1S/C12H18ClN5OS/c1-4-19-7-5-6-18-11(14-15-12(18)20)10-9(13)8(2)16-17(10)3/h4-7H2,1-3H3,(H,15,20)
InChIKeyDNTBMWQULRLHSE-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.73
Rot. Bonds6

About 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione

3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3692055) has the molecular formula C12H18ClN5OS and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID3692055
Molecular FormulaC12H18ClN5OS
Molecular Weight315.83 g/mol
Exact Mass315.09
IUPAC Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCOCCCn1c(-c2c(Cl)c(C)nn2C)n[nH]c1=S
InChIInChI=1S/C12H18ClN5OS/c1-4-19-7-5-6-18-11(14-15-12(18)20)10-9(13)8(2)16-17(10)3/h4-7H2,1-3H3,(H,15,20)
InChIKeyDNTBMWQULRLHSE-UHFFFAOYSA-N
XLogP2.73
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-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-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione (CID 3692055) is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione is CCOCCCn1c(-c2c(Cl)c(C)nn2C)n[nH]c1=S.
What is the InChIKey of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DNTBMWQULRLHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5OS/c1-4-19-7-5-6-18-11(14-15-12(18)20)10-9(13)8(2)16-17(10)3/h4-7H2,1-3H3,(H,15,20).
What are the key properties of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 315.83 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3692055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).