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

C10H11N3S — CID 675234

IUPAC5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H11N3S/c1-8-3-2-4-9(5-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeySNOLZXFLVLBGMX-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.41
Rot. Bonds3

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

5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 675234) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID675234
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H11N3S/c1-8-3-2-4-9(5-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeySNOLZXFLVLBGMX-UHFFFAOYSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.41
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
3-benzylthio-1H-1,2,4-triazole
CID 706536
5-[[(4-Bromophenyl)methyl]thio]-1H-1,2,4-triazole
CID 719022
3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
3-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-1,2,4-triazole
CID 1487593
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
Sbb040972
CID 719019
3-[(2-Methylbenzyl)sulfanyl]-4h-1,2,4-Triazol-4-Amine
CID 731925

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 675234) is 5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is Cc1cccc(CSc2ncn[nH]2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is SNOLZXFLVLBGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-8-3-2-4-9(5-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13).
What are the key properties of 5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 205.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 675234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).