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

C15H19N5O — CID 60962505

IUPAC4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)Cc2nnc3n2CCC3)ccc1N
InChIInChI=1S/C15H19N5O/c1-10-8-11(5-6-12(10)16)15(21)19(2)9-14-18-17-13-4-3-7-20(13)14/h5-6,8H,3-4,7,9,16H2,1-2H3
InChIKeyRXOVJHJMFBTLFK-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.39
Rot. Bonds3

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

4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide (PubChem CID 60962505) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide
PubChem CID60962505
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)Cc2nnc3n2CCC3)ccc1N
InChIInChI=1S/C15H19N5O/c1-10-8-11(5-6-12(10)16)15(21)19(2)9-14-18-17-13-4-3-7-20(13)14/h5-6,8H,3-4,7,9,16H2,1-2H3
InChIKeyRXOVJHJMFBTLFK-UHFFFAOYSA-N
XLogP1.39
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.39
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
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide
CID 63110336
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylthiophene-2-carboxamide
CID 47031265
3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide
CID 103826579
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 64525034
3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide
CID 107518606
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 107371932
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-(2,4,6-trimethylphenoxy)acetamide
CID 53498847
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbutanamide
CID 54872773
4-amino-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905633
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)-N-methyl-2-(methylamino)propanamide
CID 55096807

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide?
The IUPAC name of 4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide (CID 60962505) is 4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide.
What is the SMILES notation for 4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide?
The canonical SMILES for 4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide is Cc1cc(C(=O)N(C)Cc2nnc3n2CCC3)ccc1N.
What is the InChIKey of 4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide?
The InChIKey is RXOVJHJMFBTLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-10-8-11(5-6-12(10)16)15(21)19(2)9-14-18-17-13-4-3-7-20(13)14/h5-6,8H,3-4,7,9,16H2,1-2H3.
What are the key properties of 4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide?
4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide has a molecular weight of 285.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide is sourced from PubChem (CID 60962505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).