5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole

C9H8ClN3S — CID 682827

IUPAC5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESClc1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C9H8ClN3S/c10-8-3-1-2-7(4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKeyNSVABKOQXLDMAX-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.75
Rot. Bonds3

About 5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 682827) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID682827
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESClc1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C9H8ClN3S/c10-8-3-1-2-7(4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKeyNSVABKOQXLDMAX-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-Chlorobenzyl)Thio]-1H-1,2,4-Triazole
CID 719011
3-[(2,6-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732060
3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-benzylthio-1H-1,2,4-triazole
CID 706536
3-[(2-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 732052
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 728266
3-(2-Chloro-phenylmethanesulfonyl)-1H-[1,2,4]triazole
CID 941704
3-[(2-chloro-6-fluorobenzyl)sulfonyl]-1H-1,2,4-triazole
CID 1487597
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019
3-[(4-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 738006

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 682827) is 5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Clc1cccc(CSc2ncn[nH]2)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is NSVABKOQXLDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c10-8-3-1-2-7(4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13).
What are the key properties of 5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 225.70 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 682827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).