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

C14H17N5O — CID 43698122

IUPAC4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(N)cc1)c1nnc2n1CCC2
InChIInChI=1S/C14H17N5O/c1-9(13-18-17-12-3-2-8-19(12)13)16-14(20)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8,15H2,1H3,(H,16,20)
InChIKeyZKUDJTZMTJPFGY-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.30
Rot. Bonds3

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

4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide (PubChem CID 43698122) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
PubChem CID43698122
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(N)cc1)c1nnc2n1CCC2
InChIInChI=1S/C14H17N5O/c1-9(13-18-17-12-3-2-8-19(12)13)16-14(20)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8,15H2,1H3,(H,16,20)
InChIKeyZKUDJTZMTJPFGY-UHFFFAOYSA-N
XLogP1.30
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide
CID 95200827
5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 115297073
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 51079805
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 97089736
3-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 104741154
3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide
CID 104852156
5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide
CID 93318536
3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 37168940
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(dimethylamino)pyridine-4-carboxamide
CID 94166708
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 43698134
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 95155743

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide (CID 43698122) is 4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide is CC(NC(=O)c1ccc(N)cc1)c1nnc2n1CCC2.
What is the InChIKey of 4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide?
The InChIKey is ZKUDJTZMTJPFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-9(13-18-17-12-3-2-8-19(12)13)16-14(20)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8,15H2,1H3,(H,16,20).
What are the key properties of 4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide?
4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide has a molecular weight of 271.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 43698122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).