2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine

C7H6ClN7O2 — CID 106193160

IUPAC2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCc1ncn[nH]1
InChIInChI=1S/C7H6ClN7O2/c8-7-10-1-4(15(16)17)6(13-7)9-2-5-11-3-12-14-5/h1,3H,2H2,(H,9,10,13)(H,11,12,14)
InChIKeyQWPSUDIQCSAUND-UHFFFAOYSA-N
MW255.62 g/mol
LogP0.77
Rot. Bonds4

About 2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine

2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine (PubChem CID 106193160) has the molecular formula C7H6ClN7O2 and a molecular weight of 255.62 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
PubChem CID106193160
Molecular FormulaC7H6ClN7O2
Molecular Weight255.62 g/mol
Exact Mass255.03
IUPAC Name2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCc1ncn[nH]1
InChIInChI=1S/C7H6ClN7O2/c8-7-10-1-4(15(16)17)6(13-7)9-2-5-11-3-12-14-5/h1,3H,2H2,(H,9,10,13)(H,11,12,14)
InChIKeyQWPSUDIQCSAUND-UHFFFAOYSA-N
XLogP0.77
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 50.77
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine (CID 106193160) is 2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1NCc1ncn[nH]1.
What is the InChIKey of 2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The InChIKey is QWPSUDIQCSAUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN7O2/c8-7-10-1-4(15(16)17)6(13-7)9-2-5-11-3-12-14-5/h1,3H,2H2,(H,9,10,13)(H,11,12,14).
What are the key properties of 2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine has a molecular weight of 255.62 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 106193160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).