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

C16H23N9S — CID 90667250

IUPAC2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
SMILESN#CN/C(=N\CCCCNc1n[nH]c(N)n1)NCCSc1ccccc1
InChIInChI=1S/C16H23N9S/c17-12-22-15(21-10-11-26-13-6-2-1-3-7-13)19-8-4-5-9-20-16-23-14(18)24-25-16/h1-3,6-7H,4-5,8-11H2,(H2,19,21,22)(H4,18,20,23,24,25)
InChIKeyBTLGXJUDLJOGSO-UHFFFAOYSA-N
MW373.49 g/mol
LogP1.39
Rot. Bonds10

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

2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 90667250) has the molecular formula C16H23N9S and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
PubChem CID90667250
Molecular FormulaC16H23N9S
Molecular Weight373.49 g/mol
Exact Mass373.18
IUPAC Name2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
SMILESN#CN/C(=N\CCCCNc1n[nH]c(N)n1)NCCSc1ccccc1
InChIInChI=1S/C16H23N9S/c17-12-22-15(21-10-11-26-13-6-2-1-3-7-13)19-8-4-5-9-20-16-23-14(18)24-25-16/h1-3,6-7H,4-5,8-11H2,(H2,19,21,22)(H4,18,20,23,24,25)
InChIKeyBTLGXJUDLJOGSO-UHFFFAOYSA-N
XLogP1.39
TPSA139.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine (CID 90667250) is 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine is N#CN/C(=N\CCCCNc1n[nH]c(N)n1)NCCSc1ccccc1.
What is the InChIKey of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is BTLGXJUDLJOGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N9S/c17-12-22-15(21-10-11-26-13-6-2-1-3-7-13)19-8-4-5-9-20-16-23-14(18)24-25-16/h1-3,6-7H,4-5,8-11H2,(H2,19,21,22)(H4,18,20,23,24,25).
What are the key properties of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 373.49 g/mol, XLogP of 1.39, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 90667250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).