6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone

C12H10FN5O3 — CID 63938093

IUPAC6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1F)N1CCn2cnnc2C1
InChIInChI=1S/C12H10FN5O3/c13-10-2-1-8(18(20)21)5-9(10)12(19)16-3-4-17-7-14-15-11(17)6-16/h1-2,5,7H,3-4,6H2
InChIKeySMVFCLXQQBMWDI-UHFFFAOYSA-N
MW291.24 g/mol
LogP0.98
Rot. Bonds2

About 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone

6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone (PubChem CID 63938093) has the molecular formula C12H10FN5O3 and a molecular weight of 291.24 g/mol. Its IUPAC name is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone
PubChem CID63938093
Molecular FormulaC12H10FN5O3
Molecular Weight291.24 g/mol
Exact Mass291.08
IUPAC Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1F)N1CCn2cnnc2C1
InChIInChI=1S/C12H10FN5O3/c13-10-2-1-8(18(20)21)5-9(10)12(19)16-3-4-17-7-14-15-11(17)6-16/h1-2,5,7H,3-4,6H2
InChIKeySMVFCLXQQBMWDI-UHFFFAOYSA-N
XLogP0.98
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 79831549
4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888779
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3-(trifluoromethyl)benzoic acid
CID 167785105
(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404180
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769
(2-amino-3-pyridinyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 64574910
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-hydroxy-5-methoxyphenyl)methanone
CID 63586636
(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
(2-amino-5-bromo-3-pyridinyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 64574911
7-[2-(bromomethyl)-4-nitrophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 107084091
(2-amino-4-pyridinyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 64576833
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-5-nitrophenyl)methanone
CID 102680252

Frequently Asked Questions

What is the IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone?
The IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone (CID 63938093) is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone.
What is the SMILES notation for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone?
The canonical SMILES for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1F)N1CCn2cnnc2C1.
What is the InChIKey of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone?
The InChIKey is SMVFCLXQQBMWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O3/c13-10-2-1-8(18(20)21)5-9(10)12(19)16-3-4-17-7-14-15-11(17)6-16/h1-2,5,7H,3-4,6H2.
What are the key properties of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone?
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone has a molecular weight of 291.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-fluoro-5-nitrophenyl)methanone is sourced from PubChem (CID 63938093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).