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

C12H10ClN5O3 — CID 79831549

IUPAC(3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESO=C(c1cccc(Cl)c1[N+](=O)[O-])N1CCn2cnnc2C1
InChIInChI=1S/C12H10ClN5O3/c13-9-3-1-2-8(11(9)18(20)21)12(19)16-4-5-17-7-14-15-10(17)6-16/h1-3,7H,4-6H2
InChIKeySZBRGWIBVCUYHU-UHFFFAOYSA-N
MW307.70 g/mol
LogP1.50
Rot. Bonds2

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

(3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 79831549) has the molecular formula C12H10ClN5O3 and a molecular weight of 307.70 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID79831549
Molecular FormulaC12H10ClN5O3
Molecular Weight307.70 g/mol
Exact Mass307.05
IUPAC Name(3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESO=C(c1cccc(Cl)c1[N+](=O)[O-])N1CCn2cnnc2C1
InChIInChI=1S/C12H10ClN5O3/c13-9-3-1-2-8(11(9)18(20)21)12(19)16-4-5-17-7-14-15-10(17)6-16/h1-3,7H,4-6H2
InChIKeySZBRGWIBVCUYHU-UHFFFAOYSA-N
XLogP1.50
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 51.50
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

6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-sulfanylphenyl)methanone
CID 107030887
(4-chloro-3-pyridinyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 81233345
(2-bromo-3-methylphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 103854269
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
(2-amino-3-pyridinyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 64574910
(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(2-hydroxy-4-methylphenyl)methanone
CID 63586995
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-(ethylamino)phenyl]methanone
CID 64575650
(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874305
1-(2-chlorophenyl)-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 64575368
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-(6-fluoro-2-pyridinyl)methanone
CID 115497926
(2-amino-5-hydroxyphenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 107075438

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of (3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 79831549) is (3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for (3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for (3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is O=C(c1cccc(Cl)c1[N+](=O)[O-])N1CCn2cnnc2C1.
What is the InChIKey of (3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is SZBRGWIBVCUYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O3/c13-9-3-1-2-8(11(9)18(20)21)12(19)16-4-5-17-7-14-15-10(17)6-16/h1-3,7H,4-6H2.
What are the key properties of (3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
(3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 307.70 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-nitrophenyl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 79831549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).