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

C11H16ClN5OS — CID 5178809

IUPAC3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCOCCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S
InChIInChI=1S/C11H16ClN5OS/c1-3-18-6-4-5-17-10(13-14-11(17)19)9-8(12)7-16(2)15-9/h7H,3-6H2,1-2H3,(H,14,19)
InChIKeyWEMGYGMZJPGYFS-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.42
Rot. Bonds6

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

3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5178809) has the molecular formula C11H16ClN5OS and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID5178809
Molecular FormulaC11H16ClN5OS
Molecular Weight301.80 g/mol
Exact Mass301.08
IUPAC Name3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCOCCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S
InChIInChI=1S/C11H16ClN5OS/c1-3-18-6-4-5-17-10(13-14-11(17)19)9-8(12)7-16(2)15-9/h7H,3-6H2,1-2H3,(H,14,19)
InChIKeyWEMGYGMZJPGYFS-UHFFFAOYSA-N
XLogP2.42
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.42
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-methylpyrazol-3-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

Related Compounds

5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842831
3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4249375
5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 5170677
4-butyl-5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 5050469
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-(3-ethoxypropyl)-4H-1,2,4-triazole-3-thiol
CID 3692055
5-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-cyclopropyl-4H-1,2,4-triazole-3-thiol
CID 4774761
1-[3-(4-Chloro-3-methylpyrazol-1-yl)propyl]-3-(3-ethoxypropyl)thiourea
CID 4866611
4-(3-methoxypropyl)-5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol
CID 5253517
3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7017053
4-(3-Methoxypropyl)-5-((3-methyl-1H-pyrazol-1-yl)methyl)-4H-1,2,4-triazole-3-thiol
CID 7017054
5-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-4-cyclopropyl-4H-1,2,4-triazole-3-thiol
CID 7017491
3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7029028

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione (CID 5178809) is 3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione is CCOCCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WEMGYGMZJPGYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5OS/c1-3-18-6-4-5-17-10(13-14-11(17)19)9-8(12)7-16(2)15-9/h7H,3-6H2,1-2H3,(H,14,19).
What are the key properties of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.80 g/mol, XLogP of 2.42, 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-methylpyrazol-3-yl)-4-(3-ethoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5178809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).