3-benzylsulfanyl-4-methyl-1,2,4-triazole

C10H11N3S — CID 780423

IUPAC3-benzylsulfanyl-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccccc1
InChIInChI=1S/C10H11N3S/c1-13-8-11-12-10(13)14-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyRJHHDTWFWCTHLK-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.11
Rot. Bonds3

About 3-benzylsulfanyl-4-methyl-1,2,4-triazole

3-benzylsulfanyl-4-methyl-1,2,4-triazole (PubChem CID 780423) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-methyl-1,2,4-triazole
PubChem CID780423
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name3-benzylsulfanyl-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccccc1
InChIInChI=1S/C10H11N3S/c1-13-8-11-12-10(13)14-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyRJHHDTWFWCTHLK-UHFFFAOYSA-N
XLogP2.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-benzylthio-1H-1,2,4-triazole
CID 706536
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-[(2-Methylbenzyl)sulfanyl]-4h-1,2,4-Triazol-4-Amine
CID 731925
3-[(3-Bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
5-[(4-Fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 2266188
Tetrazole, 5-(2,6-difluorobenzylthio)-1-methyl-
CID 581253
3-[(4-Fluoronaphthalen-1-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 777683
3-[(2-Bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3242350
1-Methyl-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 647032

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-methyl-1,2,4-triazole (CID 780423) is 3-benzylsulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is RJHHDTWFWCTHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-13-8-11-12-10(13)14-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-methyl-1,2,4-triazole?
3-benzylsulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 205.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 780423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).