1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C19H23N7O2 — CID 111015127

IUPAC1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1nnc2ccccn12
InChIInChI=1S/C19H23N7O2/c1-2-3-11-20-19(21-13-15-7-9-16(10-8-15)26(27)28)22-14-18-24-23-17-6-4-5-12-25(17)18/h4-10,12H,2-3,11,13-14H2,1H3,(H2,20,21,22)
InChIKeyDSDVLHIMQUEFPB-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.67
Rot. Bonds8

About 1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111015127) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111015127
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1nnc2ccccn12
InChIInChI=1S/C19H23N7O2/c1-2-3-11-20-19(21-13-15-7-9-16(10-8-15)26(27)28)22-14-18-24-23-17-6-4-5-12-25(17)18/h4-10,12H,2-3,11,13-14H2,1H3,(H2,20,21,22)
InChIKeyDSDVLHIMQUEFPB-UHFFFAOYSA-N
XLogP2.67
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015133
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014634
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
1-ethyl-2-[(4-fluorophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014953
2-benzyl-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111758680
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate
CID 111014569
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013289
2-methyl-1-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111013610

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111015127) is 1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1nnc2ccccn12.
What is the InChIKey of 1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is DSDVLHIMQUEFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-2-3-11-20-19(21-13-15-7-9-16(10-8-15)26(27)28)22-14-18-24-23-17-6-4-5-12-25(17)18/h4-10,12H,2-3,11,13-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 381.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111015127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).