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

C16H16N6O2 — CID 39997377

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide
SMILESO=C(Cn1ncc2ccccc2c1=O)NCc1nnc2n1CCC2
InChIInChI=1S/C16H16N6O2/c23-15(17-9-14-20-19-13-6-3-7-21(13)14)10-22-16(24)12-5-2-1-4-11(12)8-18-22/h1-2,4-5,8H,3,6-7,9-10H2,(H,17,23)
InChIKeyOLLXKJFNUZEKCR-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.25
Rot. Bonds4

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

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide (PubChem CID 39997377) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide
PubChem CID39997377
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide
SMILESO=C(Cn1ncc2ccccc2c1=O)NCc1nnc2n1CCC2
InChIInChI=1S/C16H16N6O2/c23-15(17-9-14-20-19-13-6-3-7-21(13)14)10-22-16(24)12-5-2-1-4-11(12)8-18-22/h1-2,4-5,8H,3,6-7,9-10H2,(H,17,23)
InChIKeyOLLXKJFNUZEKCR-UHFFFAOYSA-N
XLogP0.25
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 127848801
N-[2-(cycloheptylamino)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 119619251
N-(2-methylpropyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369051
N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
2-(1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
CID 74233967
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 131898863
N-(3-hydroxypropyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 110886182
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 134018805
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 70746163
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 97131820
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(1-oxophthalazin-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide (CID 39997377) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide is O=C(Cn1ncc2ccccc2c1=O)NCc1nnc2n1CCC2.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide?
The InChIKey is OLLXKJFNUZEKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c23-15(17-9-14-20-19-13-6-3-7-21(13)14)10-22-16(24)12-5-2-1-4-11(12)8-18-22/h1-2,4-5,8H,3,6-7,9-10H2,(H,17,23).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide has a molecular weight of 324.34 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 39997377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).