2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine

C16H22N8S — CID 90667246

IUPAC2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
SMILESN#CN/C(=N\CCCCc1nc(N)n[nH]1)NCCSc1ccccc1
InChIInChI=1S/C16H22N8S/c17-12-21-16(20-10-11-25-13-6-2-1-3-7-13)19-9-5-4-8-14-22-15(18)24-23-14/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)(H3,18,22,23,24)
InChIKeyASNXLJAURZJRJQ-UHFFFAOYSA-N
MW358.48 g/mol
LogP1.52
Rot. Bonds9

About 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine

2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 90667246) has the molecular formula C16H22N8S and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
PubChem CID90667246
Molecular FormulaC16H22N8S
Molecular Weight358.48 g/mol
Exact Mass358.17
IUPAC Name2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
SMILESN#CN/C(=N\CCCCc1nc(N)n[nH]1)NCCSc1ccccc1
InChIInChI=1S/C16H22N8S/c17-12-21-16(20-10-11-25-13-6-2-1-3-7-13)19-9-5-4-8-14-22-15(18)24-23-14/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)(H3,18,22,23,24)
InChIKeyASNXLJAURZJRJQ-UHFFFAOYSA-N
XLogP1.52
TPSA127.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)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 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine (CID 90667246) is 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine is N#CN/C(=N\CCCCc1nc(N)n[nH]1)NCCSc1ccccc1.
What is the InChIKey of 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is ASNXLJAURZJRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8S/c17-12-21-16(20-10-11-25-13-6-2-1-3-7-13)19-9-5-4-8-14-22-15(18)24-23-14/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)(H3,18,22,23,24).
What are the key properties of 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 358.48 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 90667246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).