3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine

C10H12N4S — CID 647885

IUPAC3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccccc2)n1N
InChIInChI=1S/C10H12N4S/c1-8-12-13-10(14(8)11)15-7-9-5-3-2-4-6-9/h2-6H,7,11H2,1H3
InChIKeyDKIWOMYRUZFBCU-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.59
Rot. Bonds3

About 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine

3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine (PubChem CID 647885) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine
PubChem CID647885
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccccc2)n1N
InChIInChI=1S/C10H12N4S/c1-8-12-13-10(14(8)11)15-7-9-5-3-2-4-6-9/h2-6H,7,11H2,1H3
InChIKeyDKIWOMYRUZFBCU-UHFFFAOYSA-N
XLogP1.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2743787
2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
4-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6458254
6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine hydrobromide
CID 18558543
3-Ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazine hydrobromide
CID 24747650
3-Methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
CID 647802
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6461519
3-(benzylthio)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23723086
(1S)-1-[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]-3-(methylsulfanyl)propan-1-amine
CID 9926151
3-(2-Methyl-allylsulfanyl)-5-p-tolyl-[1,2,4]triazol-4-ylamine
CID 934364
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-N-[(E)-3-phenylprop-2-enyl]-1,2,4-triazol-4-amine
CID 1814611
3-(benzylsulfanyl)-5-ethyl-4H-1,2,4-triazole
CID 724552

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine (CID 647885) is 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine is Cc1nnc(SCc2ccccc2)n1N.
What is the InChIKey of 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is DKIWOMYRUZFBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-8-12-13-10(14(8)11)15-7-9-5-3-2-4-6-9/h2-6H,7,11H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 220.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 647885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).