1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine

C8H13N7S — CID 54524930

IUPAC1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1ncn[nH]1
InChIInChI=1S/C8H13N7S/c1-10-8(12-5-9)11-2-3-16-4-7-13-6-14-15-7/h6H,2-4H2,1H3,(H2,10,11,12)(H,13,14,15)
InChIKeyYSLWEGFJMBMNGN-UHFFFAOYSA-N
MW239.31 g/mol
LogP-0.32
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine

1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 54524930) has the molecular formula C8H13N7S and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine
PubChem CID54524930
Molecular FormulaC8H13N7S
Molecular Weight239.31 g/mol
Exact Mass239.10
IUPAC Name1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1ncn[nH]1
InChIInChI=1S/C8H13N7S/c1-10-8(12-5-9)11-2-3-16-4-7-13-6-14-15-7/h6H,2-4H2,1H3,(H2,10,11,12)(H,13,14,15)
InChIKeyYSLWEGFJMBMNGN-UHFFFAOYSA-N
XLogP-0.32
TPSA101.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine (CID 54524930) is 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine is C/N=C(\NC#N)NCCSCc1ncn[nH]1.
What is the InChIKey of 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is YSLWEGFJMBMNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N7S/c1-10-8(12-5-9)11-2-3-16-4-7-13-6-14-15-7/h6H,2-4H2,1H3,(H2,10,11,12)(H,13,14,15).
What are the key properties of 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine?
1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 239.31 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 54524930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).