[7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium

C14H17N5 — CID 90818970

IUPAC[7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium
SMILES[CH2-][NH2+]c1c(CN)c2nc(-c3ccccc3)[nH]n2c1C
InChIInChI=1S/C14H17N5/c1-9-12(16-2)11(8-15)14-17-13(18-19(9)14)10-6-4-3-5-7-10/h3-7H,2,8,15-16H2,1H3,(H,17,18)
InChIKeyBTTJVJCPRQVRBU-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.08
Rot. Bonds3

About [7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium

[7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium (PubChem CID 90818970) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is [7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium.

Molecular Properties

Compound Name[7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium
PubChem CID90818970
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name[7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium
SMILES[CH2-][NH2+]c1c(CN)c2nc(-c3ccccc3)[nH]n2c1C
InChIInChI=1S/C14H17N5/c1-9-12(16-2)11(8-15)14-17-13(18-19(9)14)10-6-4-3-5-7-10/h3-7H,2,8,15-16H2,1H3,(H,17,18)
InChIKeyBTTJVJCPRQVRBU-UHFFFAOYSA-N
XLogP1.08
TPSA75.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-phenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
CID 607944
6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 23399500
2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate
CID 6457973
2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
CID 53214297
2-phenyl-6-propan-2-yl-1H-imidazo[1,2-b][1,2,4]triazole
CID 22114379
6-ethoxy-3,7-dimethyl-2-phenyl-5H-imidazo[1,2-b]pyrazole
CID 20719488
5-[(benzylamino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane
CID 143995106
2-phenyl-5-(propan-2-yloxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 123839776
(5-methyl-4-phenyl-1H-imidazol-2-yl)methanamine
CID 43649240
(1,2-dimethyl-5-phenylpyrrol-3-yl)methanamine
CID 82506137
(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methanamine
CID 62732620
2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile
CID 102362105

Frequently Asked Questions

What is the IUPAC name of [7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium?
The IUPAC name of [7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium (CID 90818970) is [7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium.
What is the SMILES notation for [7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium?
The canonical SMILES for [7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium is [CH2-][NH2+]c1c(CN)c2nc(-c3ccccc3)[nH]n2c1C.
What is the InChIKey of [7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium?
The InChIKey is BTTJVJCPRQVRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-9-12(16-2)11(8-15)14-17-13(18-19(9)14)10-6-4-3-5-7-10/h3-7H,2,8,15-16H2,1H3,(H,17,18).
What are the key properties of [7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium?
[7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium has a molecular weight of 255.32 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium is sourced from PubChem (CID 90818970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).