2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine

C9H10ClN7O2 — CID 106303932

IUPAC2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCCn1cnnc1CNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN7O2/c1-2-16-5-13-15-7(16)4-11-8-6(17(18)19)3-12-9(10)14-8/h3,5H,2,4H2,1H3,(H,11,12,14)
InChIKeyFCSSJPSLEFSFOH-UHFFFAOYSA-N
MW283.68 g/mol
LogP1.26
Rot. Bonds5

About 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine

2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 106303932) has the molecular formula C9H10ClN7O2 and a molecular weight of 283.68 g/mol. Its IUPAC name is 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
PubChem CID106303932
Molecular FormulaC9H10ClN7O2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Name2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCCn1cnnc1CNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN7O2/c1-2-16-5-13-15-7(16)4-11-8-6(17(18)19)3-12-9(10)14-8/h3,5H,2,4H2,1H3,(H,11,12,14)
InChIKeyFCSSJPSLEFSFOH-UHFFFAOYSA-N
XLogP1.26
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine (CID 106303932) is 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine is CCn1cnnc1CNc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is FCSSJPSLEFSFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN7O2/c1-2-16-5-13-15-7(16)4-11-8-6(17(18)19)3-12-9(10)14-8/h3,5H,2,4H2,1H3,(H,11,12,14).
What are the key properties of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine?
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 283.68 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 106303932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).