N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine

C10H12N4S — CID 834424

IUPACN-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESCSc1n[nH]c(NCc2ccccc2)n1
InChIInChI=1S/C10H12N4S/c1-15-10-12-9(13-14-10)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,11,12,13,14)
InChIKeyIENZXULLOQBQTD-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.14
Rot. Bonds4

About N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine

N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 834424) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID834424
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC NameN-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESCSc1n[nH]c(NCc2ccccc2)n1
InChIInChI=1S/C10H12N4S/c1-15-10-12-9(13-14-10)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,11,12,13,14)
InChIKeyIENZXULLOQBQTD-UHFFFAOYSA-N
XLogP2.14
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorobenzyl)-N-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]amine
CID 834427
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide
CID 2375395
N-benzyl-1H-1,2,4-triazol-5-amine
CID 313645
5-(4-benzylpiperazino)-1H-1,2,4-triazol-3-ylamine
CID 1485849
2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(4-methylbenzyl)acetamide
CID 2410712
N-(4-methylbenzyl)-N-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]amine
CID 834426
1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]-
CID 6491997
1-Benzyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-amine
CID 15578942
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 2343301
N5-[(4-Methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 6491995
5-Methyl-2-(methylsulfanyl)-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3974551
4H-1,2,4-Triazol-3-amine, 5-(methylthio)-4-(phenylmethyl)-
CID 1649305

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine (CID 834424) is N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine is CSc1n[nH]c(NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is IENZXULLOQBQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-15-10-12-9(13-14-10)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,11,12,13,14).
What are the key properties of N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 220.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methylsulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 834424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).