5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol

C14H17Cl2N3OS — CID 155461378

IUPAC5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol
SMILESCSc1nnc(CCCCCO)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2N3OS/c1-21-14-18-17-13(5-3-2-4-8-20)19(14)12-7-6-10(15)9-11(12)16/h6-7,9,20H,2-5,8H2,1H3
InChIKeyQQDYWQPYJRCAGT-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.00
Rot. Bonds7

About 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol

5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol (PubChem CID 155461378) has the molecular formula C14H17Cl2N3OS and a molecular weight of 346.28 g/mol. Its IUPAC name is 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol
PubChem CID155461378
Molecular FormulaC14H17Cl2N3OS
Molecular Weight346.28 g/mol
Exact Mass345.05
IUPAC Name5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol
SMILESCSc1nnc(CCCCCO)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2N3OS/c1-21-14-18-17-13(5-3-2-4-8-20)19(14)12-7-6-10(15)9-11(12)16/h6-7,9,20H,2-5,8H2,1H3
InChIKeyQQDYWQPYJRCAGT-UHFFFAOYSA-N
XLogP4.00
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol 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

Propanol, 3-[4-(2,4-dichlorophenyl)-5-methylthio-1,2,4-triazol-3-yl]-
CID 617291
4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1473587
3-[5-Methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 155461358
3-[4-(2,4-Dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461364
3-[4-(2-Chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461369
3-[4-(3-Chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461370
3-[4-(3,4-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461371
3-[5-Methylsulfanyl-4-(2,3,4-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 155461372
4-(2,4-Dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole
CID 155461379
3-[4-(2,3-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461383
[4-(2,4-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methanol
CID 155461390
2-[4-(2,4-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethanol
CID 155461391

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol?
The IUPAC name of 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol (CID 155461378) is 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol.
What is the SMILES notation for 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol?
The canonical SMILES for 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol is CSc1nnc(CCCCCO)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol?
The InChIKey is QQDYWQPYJRCAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3OS/c1-21-14-18-17-13(5-3-2-4-8-20)19(14)12-7-6-10(15)9-11(12)16/h6-7,9,20H,2-5,8H2,1H3.
What are the key properties of 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol?
5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol has a molecular weight of 346.28 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol is sourced from PubChem (CID 155461378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).