5-benzylsulfanyl-1H-1,2,4-triazole

C9H9N3S — CID 706536

IUPAC5-benzylsulfanyl-1H-1,2,4-triazole
SMILESc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C9H9N3S/c1-2-4-8(5-3-1)6-13-9-10-7-11-12-9/h1-5,7H,6H2,(H,10,11,12)
InChIKeyIQQYSQRJFHUASD-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.10
Rot. Bonds3

About 5-benzylsulfanyl-1H-1,2,4-triazole

5-benzylsulfanyl-1H-1,2,4-triazole (PubChem CID 706536) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 5-benzylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzylsulfanyl-1H-1,2,4-triazole
PubChem CID706536
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name5-benzylsulfanyl-1H-1,2,4-triazole
SMILESc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C9H9N3S/c1-2-4-8(5-3-1)6-13-9-10-7-11-12-9/h1-5,7H,6H2,(H,10,11,12)
InChIKeyIQQYSQRJFHUASD-UHFFFAOYSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
CID 737272
3-[(4-Chlorobenzyl)Thio]-1H-1,2,4-Triazole
CID 719011
3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732053
3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
CID 934858
5-[[(4-Bromophenyl)methyl]thio]-1H-1,2,4-triazole
CID 719022
3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 728266
3-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-1,2,4-triazole
CID 1487593
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

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-benzylsulfanyl-1H-1,2,4-triazole (CID 706536) is 5-benzylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-benzylsulfanyl-1H-1,2,4-triazole is c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 5-benzylsulfanyl-1H-1,2,4-triazole?
The InChIKey is IQQYSQRJFHUASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-2-4-8(5-3-1)6-13-9-10-7-11-12-9/h1-5,7H,6H2,(H,10,11,12).
What are the key properties of 5-benzylsulfanyl-1H-1,2,4-triazole?
5-benzylsulfanyl-1H-1,2,4-triazole has a molecular weight of 191.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 706536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).