3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole

C5H8N6S — CID 61397062

IUPAC3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCCN=[N+]=[N-])n[nH]1
InChIInChI=1S/C5H8N6S/c1-4-8-5(10-9-4)12-3-2-7-11-6/h2-3H2,1H3,(H,8,9,10)
InChIKeyZNRZGJFZQJAEJE-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.52
Rot. Bonds4

About 3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole

3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 61397062) has the molecular formula C5H8N6S and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole
PubChem CID61397062
Molecular FormulaC5H8N6S
Molecular Weight184.23 g/mol
Exact Mass184.05
IUPAC Name3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCCN=[N+]=[N-])n[nH]1
InChIInChI=1S/C5H8N6S/c1-4-8-5(10-9-4)12-3-2-7-11-6/h2-3H2,1H3,(H,8,9,10)
InChIKeyZNRZGJFZQJAEJE-UHFFFAOYSA-N
XLogP1.52
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoethylsulfanyl)-4,5,6-trimethylpyrimidine
CID 65043365
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 61346098
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine
CID 64626134
3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
CID 62581571
2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 65256389
N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine
CID 62580503
2-(2-azidoethylsulfanyl)-4-methyl-1,3-oxazole
CID 106924308
5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
CID 72918603
methyl 2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 63033814
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazin-2-amine
CID 91761860
3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 39020131
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 63033270

Frequently Asked Questions

What is the IUPAC name of 3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole (CID 61397062) is 3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(SCCN=[N+]=[N-])n[nH]1.
What is the InChIKey of 3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is ZNRZGJFZQJAEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N6S/c1-4-8-5(10-9-4)12-3-2-7-11-6/h2-3H2,1H3,(H,8,9,10).
What are the key properties of 3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole?
3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 184.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethylsulfanyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 61397062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).