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

C9H17N9 — CID 90667249

IUPAC1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCNc1n[nH]c(N)n1
InChIInChI=1S/C9H17N9/c1-12-8(15-6-10)13-4-2-3-5-14-9-16-7(11)17-18-9/h2-5H2,1H3,(H2,12,13,15)(H4,11,14,16,17,18)
InChIKeyREHDXPBQOIWZRI-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.77
Rot. Bonds6

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

1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine (PubChem CID 90667249) has the molecular formula C9H17N9 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine
PubChem CID90667249
Molecular FormulaC9H17N9
Molecular Weight251.30 g/mol
Exact Mass251.16
IUPAC Name1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCNc1n[nH]c(N)n1
InChIInChI=1S/C9H17N9/c1-12-8(15-6-10)13-4-2-3-5-14-9-16-7(11)17-18-9/h2-5H2,1H3,(H2,12,13,15)(H4,11,14,16,17,18)
InChIKeyREHDXPBQOIWZRI-UHFFFAOYSA-N
XLogP-0.77
TPSA139.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine (CID 90667249) is 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NCCCCNc1n[nH]c(N)n1.
What is the InChIKey of 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine?
The InChIKey is REHDXPBQOIWZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N9/c1-12-8(15-6-10)13-4-2-3-5-14-9-16-7(11)17-18-9/h2-5H2,1H3,(H2,12,13,15)(H4,11,14,16,17,18).
What are the key properties of 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine?
1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine has a molecular weight of 251.30 g/mol, XLogP of -0.77, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 90667249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).