5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C12H9ClN6O2 — CID 106194623

IUPAC5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESO=[N+]([O-])c1ccccc1CNc1cc(Cl)nc2ncnn12
InChIInChI=1S/C12H9ClN6O2/c13-10-5-11(18-12(17-10)15-7-16-18)14-6-8-3-1-2-4-9(8)19(20)21/h1-5,7,14H,6H2
InChIKeyLRVSSJWYZMZFOG-UHFFFAOYSA-N
MW304.70 g/mol
LogP2.30
Rot. Bonds4

About 5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 106194623) has the molecular formula C12H9ClN6O2 and a molecular weight of 304.70 g/mol. Its IUPAC name is 5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID106194623
Molecular FormulaC12H9ClN6O2
Molecular Weight304.70 g/mol
Exact Mass304.05
IUPAC Name5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESO=[N+]([O-])c1ccccc1CNc1cc(Cl)nc2ncnn12
InChIInChI=1S/C12H9ClN6O2/c13-10-5-11(18-12(17-10)15-7-16-18)14-6-8-3-1-2-4-9(8)19(20)21/h1-5,7,14H,6H2
InChIKeyLRVSSJWYZMZFOG-UHFFFAOYSA-N
XLogP2.30
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-chloro-N-[(4-methylthiophen-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102919006
5-chloro-N-(2-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918665
5-chloro-N-(3-phenoxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918753
methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate
CID 87341303
5-chloro-N-(2-methyl-2-thiophen-2-ylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102919020
N-[(2-nitrophenyl)methyl]-1H-indol-5-amine
CID 28662656
N-[(2-nitrophenyl)methyl]quinolin-3-amine
CID 43691125
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine
CID 55112765
3,6-dichloro-N-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-amine
CID 114156678
5-chloro-N-(2-cyclopropylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918943
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 106194623) is 5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is O=[N+]([O-])c1ccccc1CNc1cc(Cl)nc2ncnn12.
What is the InChIKey of 5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LRVSSJWYZMZFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6O2/c13-10-5-11(18-12(17-10)15-7-16-18)14-6-8-3-1-2-4-9(8)19(20)21/h1-5,7,14H,6H2.
What are the key properties of 5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 304.70 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 106194623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).