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

C15H17FN4O — CID 80711198

IUPACN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)c2nnc3n2CCC3)c1F
InChIInChI=1S/C15H17FN4O/c1-9-5-3-6-11(13(9)16)15(21)17-10(2)14-19-18-12-7-4-8-20(12)14/h3,5-6,10H,4,7-8H2,1-2H3,(H,17,21)
InChIKeyZGLCYXFJNJKYCP-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.16
Rot. Bonds3

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

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide (PubChem CID 80711198) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide
PubChem CID80711198
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)c2nnc3n2CCC3)c1F
InChIInChI=1S/C15H17FN4O/c1-9-5-3-6-11(13(9)16)15(21)17-10(2)14-19-18-12-7-4-8-20(12)14/h3,5-6,10H,4,7-8H2,1-2H3,(H,17,21)
InChIKeyZGLCYXFJNJKYCP-UHFFFAOYSA-N
XLogP2.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 103754845
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 62038414
5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 115297073
6-chloro-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 62233467
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-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 95155743
4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 43698122
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide
CID 95200827
3-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 104741154
N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide
CID 42440922
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(methoxymethyl)benzamide
CID 94024418

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide?
The IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide (CID 80711198) is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide is Cc1cccc(C(=O)NC(C)c2nnc3n2CCC3)c1F.
What is the InChIKey of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide?
The InChIKey is ZGLCYXFJNJKYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O/c1-9-5-3-6-11(13(9)16)15(21)17-10(2)14-19-18-12-7-4-8-20(12)14/h3,5-6,10H,4,7-8H2,1-2H3,(H,17,21).
What are the key properties of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide?
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide has a molecular weight of 288.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 80711198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).