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

C9H10N4S — CID 767235

IUPAC4-amino-3-benzyl-1H-1,2,4-triazole-5-thione
SMILESNn1c(Cc2ccccc2)n[nH]c1=S
InChIInChI=1S/C9H10N4S/c10-13-8(11-12-9(13)14)6-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,14)
InChIKeyBQNXPJGHKISKRZ-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.25
Rot. Bonds2

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

4-amino-3-benzyl-1H-1,2,4-triazole-5-thione (PubChem CID 767235) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-amino-3-benzyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-benzyl-1H-1,2,4-triazole-5-thione
PubChem CID767235
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name4-amino-3-benzyl-1H-1,2,4-triazole-5-thione
SMILESNn1c(Cc2ccccc2)n[nH]c1=S
InChIInChI=1S/C9H10N4S/c10-13-8(11-12-9(13)14)6-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,14)
InChIKeyBQNXPJGHKISKRZ-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
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-amino-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2405215
4-amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione
CID 737082
4-amino-5-[(4-bromophenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 2478581
4-Ethyl-5-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 675062
4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol
CID 889578
5-(2-phenylethyl)-4-propyl-4H-1,2,4-triazole-3-thiol
CID 951884
4-amino-5-(2-phenylpropyl)-4H-1,2,4-triazole-3-thiol
CID 3772598
5-methyl-4-[(2-methyl-3-phenyl-2-propen-1-ylidene)amino]-4H-1,2,4-triazole-3-thiol
CID 6863578
5-ethyl-4-[(2-methyl-3-phenyl-2-propen-1-ylidene)amino]-4H-1,2,4-triazole-3-thiol
CID 6863594
4-amino-5-(naphthalen-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 713091
5-benzyl-4-methyl-4H-1,2,4-triazole-3-thiol
CID 749683
5-Benzyl-4-butyl-4H-1,2,4-triazole-3-thiol
CID 2208854

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-benzyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-benzyl-1H-1,2,4-triazole-5-thione (CID 767235) is 4-amino-3-benzyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-benzyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-benzyl-1H-1,2,4-triazole-5-thione is Nn1c(Cc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-benzyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BQNXPJGHKISKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c10-13-8(11-12-9(13)14)6-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,14).
What are the key properties of 4-amino-3-benzyl-1H-1,2,4-triazole-5-thione?
4-amino-3-benzyl-1H-1,2,4-triazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-benzyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 767235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).