2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine

C15H28N6 — CID 122098753

IUPAC2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine
SMILESCC(C)(C)c1n[nH]c(C/N=C(\N)NC2CCCCCC2)n1
InChIInChI=1S/C15H28N6/c1-15(2,3)13-19-12(20-21-13)10-17-14(16)18-11-8-6-4-5-7-9-11/h11H,4-10H2,1-3H3,(H3,16,17,18)(H,19,20,21)
InChIKeyRBJMJWIOOIVRDT-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.23
Rot. Bonds3

About 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine

2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine (PubChem CID 122098753) has the molecular formula C15H28N6 and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine.

Molecular Properties

Compound Name2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine
PubChem CID122098753
Molecular FormulaC15H28N6
Molecular Weight292.43 g/mol
Exact Mass292.24
IUPAC Name2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine
SMILESCC(C)(C)c1n[nH]c(C/N=C(\N)NC2CCCCCC2)n1
InChIInChI=1S/C15H28N6/c1-15(2,3)13-19-12(20-21-13)10-17-14(16)18-11-8-6-4-5-7-9-11/h11H,4-10H2,1-3H3,(H3,16,17,18)(H,19,20,21)
InChIKeyRBJMJWIOOIVRDT-UHFFFAOYSA-N
XLogP2.23
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine?
The IUPAC name of 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine (CID 122098753) is 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine.
What is the SMILES notation for 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine?
The canonical SMILES for 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine is CC(C)(C)c1n[nH]c(C/N=C(\N)NC2CCCCCC2)n1.
What is the InChIKey of 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine?
The InChIKey is RBJMJWIOOIVRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6/c1-15(2,3)13-19-12(20-21-13)10-17-14(16)18-11-8-6-4-5-7-9-11/h11H,4-10H2,1-3H3,(H3,16,17,18)(H,19,20,21).
What are the key properties of 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine?
2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine has a molecular weight of 292.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-cycloheptylguanidine is sourced from PubChem (CID 122098753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).