2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide

C14H16FN5O — CID 63110336

IUPAC2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)c1ccc(F)cc1N
InChIInChI=1S/C14H16FN5O/c1-19(8-13-18-17-12-3-2-6-20(12)13)14(21)10-5-4-9(15)7-11(10)16/h4-5,7H,2-3,6,8,16H2,1H3
InChIKeyBVZHZBPZBOJKJE-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.22
Rot. Bonds3

About 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide

2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide (PubChem CID 63110336) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide
PubChem CID63110336
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)c1ccc(F)cc1N
InChIInChI=1S/C14H16FN5O/c1-19(8-13-18-17-12-3-2-6-20(12)13)14(21)10-5-4-9(15)7-11(10)16/h4-5,7H,2-3,6,8,16H2,1H3
InChIKeyBVZHZBPZBOJKJE-UHFFFAOYSA-N
XLogP1.22
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,4-dimethylbenzamide
CID 60963938
4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide
CID 60962505
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylthiophene-2-carboxamide
CID 47031265
2-amino-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 63110187
2-amino-N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-methylbenzamide
CID 62072492
3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide
CID 103826579
3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide
CID 107518606
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbutanamide
CID 54872773
2-amino-4-fluoro-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 55137012
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 107371932
tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
CID 63787812
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-2,3-dihydro-1H-indene-1-carboxamide
CID 166243908

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide?
The IUPAC name of 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide (CID 63110336) is 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide?
The canonical SMILES for 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide is CN(Cc1nnc2n1CCC2)C(=O)c1ccc(F)cc1N.
What is the InChIKey of 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide?
The InChIKey is BVZHZBPZBOJKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O/c1-19(8-13-18-17-12-3-2-6-20(12)13)14(21)10-5-4-9(15)7-11(10)16/h4-5,7H,2-3,6,8,16H2,1H3.
What are the key properties of 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide?
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide has a molecular weight of 289.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 63110336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).