3-amino-4-benzyl-1H-1,2,4-triazole-5-thione

C9H10N4S — CID 4219805

IUPAC3-amino-4-benzyl-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C9H10N4S/c10-8-11-12-9(14)13(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)(H,12,14)
InChIKeyXECXPKJSLBZJDJ-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.57
Rot. Bonds2

About 3-amino-4-benzyl-1H-1,2,4-triazole-5-thione

3-amino-4-benzyl-1H-1,2,4-triazole-5-thione (PubChem CID 4219805) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-amino-4-benzyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-benzyl-1H-1,2,4-triazole-5-thione
PubChem CID4219805
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name3-amino-4-benzyl-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C9H10N4S/c10-8-11-12-9(14)13(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)(H,12,14)
InChIKeyXECXPKJSLBZJDJ-UHFFFAOYSA-N
XLogP1.57
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 719799
4-amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione
CID 737082
4-benzyl-5-methyl-4H-1,2,4-triazole-3-thiol
CID 723293
3-Amino-1-benzylthiourea
CID 737135
4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 1987792
4-methyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 893158
4-ethyl-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676234
4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 702153
4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
4-Ethyl-5-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 675062
4-benzyl-3-heptyl-1H-1,2,4-triazole-5-thione
CID 1639550
2,4-Dihydro-5-phenyl-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 658860

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-benzyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-benzyl-1H-1,2,4-triazole-5-thione (CID 4219805) is 3-amino-4-benzyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-benzyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-benzyl-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-amino-4-benzyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XECXPKJSLBZJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c10-8-11-12-9(14)13(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)(H,12,14).
What are the key properties of 3-amino-4-benzyl-1H-1,2,4-triazole-5-thione?
3-amino-4-benzyl-1H-1,2,4-triazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-benzyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4219805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).