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

C7H7N7O2 — CID 61147060

IUPAC5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2ncn[nH]2)nc1
InChIInChI=1S/C7H7N7O2/c15-14(16)5-1-8-7(9-2-5)10-3-6-11-4-12-13-6/h1-2,4H,3H2,(H,8,9,10)(H,11,12,13)
InChIKeyBEZBPZADVOQCBX-UHFFFAOYSA-N
MW221.18 g/mol
LogP0.12
Rot. Bonds4

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

5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine (PubChem CID 61147060) has the molecular formula C7H7N7O2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine
PubChem CID61147060
Molecular FormulaC7H7N7O2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2ncn[nH]2)nc1
InChIInChI=1S/C7H7N7O2/c15-14(16)5-1-8-7(9-2-5)10-3-6-11-4-12-13-6/h1-2,4H,3H2,(H,8,9,10)(H,11,12,13)
InChIKeyBEZBPZADVOQCBX-UHFFFAOYSA-N
XLogP0.12
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.12
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 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine (CID 61147060) is 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine is O=[N+]([O-])c1cnc(NCc2ncn[nH]2)nc1.
What is the InChIKey of 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine?
The InChIKey is BEZBPZADVOQCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7O2/c15-14(16)5-1-8-7(9-2-5)10-3-6-11-4-12-13-6/h1-2,4H,3H2,(H,8,9,10)(H,11,12,13).
What are the key properties of 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine?
5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine has a molecular weight of 221.18 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 61147060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).