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

C7H14N6OS — CID 54560230

IUPAC1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NO)NCCSCc1ncn[nH]1
InChIInChI=1S/C7H14N6OS/c1-8-7(13-14)9-2-3-15-4-6-10-5-11-12-6/h5,14H,2-4H2,1H3,(H2,8,9,13)(H,10,11,12)
InChIKeyZQALJDUTNOKKFL-UHFFFAOYSA-N
MW230.30 g/mol
LogP-0.41
Rot. Bonds5

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

1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 54560230) has the molecular formula C7H14N6OS and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine
PubChem CID54560230
Molecular FormulaC7H14N6OS
Molecular Weight230.30 g/mol
Exact Mass230.09
IUPAC Name1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NO)NCCSCc1ncn[nH]1
InChIInChI=1S/C7H14N6OS/c1-8-7(13-14)9-2-3-15-4-6-10-5-11-12-6/h5,14H,2-4H2,1H3,(H2,8,9,13)(H,10,11,12)
InChIKeyZQALJDUTNOKKFL-UHFFFAOYSA-N
XLogP-0.41
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-hydroxy-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

Related Compounds

1-amino-2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 104882301
4-N-methyl-3-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]-1,2,5-thiadiazole-3,4-diamine
CID 70501422
1-cyano-2-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54178994
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole
CID 146611775
2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 88795028
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796324
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
1-cyano-3-[2-[[4-(hydrazinecarbonyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 90646399
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-propylguanidine;hydroiodide
CID 111226066
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine (CID 54560230) is 1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine is C/N=C(\NO)NCCSCc1ncn[nH]1.
What is the InChIKey of 1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is ZQALJDUTNOKKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N6OS/c1-8-7(13-14)9-2-3-15-4-6-10-5-11-12-6/h5,14H,2-4H2,1H3,(H2,8,9,13)(H,10,11,12).
What are the key properties of 1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine?
1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 230.30 g/mol, XLogP of -0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 54560230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).