3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol

C12H14ClN3OS — CID 155461369

IUPAC3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1ccccc1Cl
InChIInChI=1S/C12H14ClN3OS/c1-18-12-15-14-11(7-4-8-17)16(12)10-6-3-2-5-9(10)13/h2-3,5-6,17H,4,7-8H2,1H3
InChIKeyNCKSFSODKYVVBF-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.57
Rot. Bonds5

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

3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol (PubChem CID 155461369) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
PubChem CID155461369
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1ccccc1Cl
InChIInChI=1S/C12H14ClN3OS/c1-18-12-15-14-11(7-4-8-17)16(12)10-6-3-2-5-9(10)13/h2-3,5-6,17H,4,7-8H2,1H3
InChIKeyNCKSFSODKYVVBF-UHFFFAOYSA-N
XLogP2.57
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(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
3-[4-(3-Methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461374
5-[4-(2,4-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol
CID 155461378
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
The IUPAC name of 3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol (CID 155461369) is 3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol is CSc1nnc(CCCO)n1-c1ccccc1Cl.
What is the InChIKey of 3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
The InChIKey is NCKSFSODKYVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-18-12-15-14-11(7-4-8-17)16(12)10-6-3-2-5-9(10)13/h2-3,5-6,17H,4,7-8H2,1H3.
What are the key properties of 3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol?
3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol has a molecular weight of 283.78 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol is sourced from PubChem (CID 155461369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).