4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine

C12H16N6O2 — CID 133339375

IUPAC4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine
SMILESCc1cc(NCc2nncn2C(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O2/c1-8(2)17-7-15-16-12(17)6-14-11-4-9(3)10(5-13-11)18(19)20/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKeyYCXQKEXZKKMFCT-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.08
Rot. Bonds5

About 4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine

4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine (PubChem CID 133339375) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine
PubChem CID133339375
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine
SMILESCc1cc(NCc2nncn2C(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O2/c1-8(2)17-7-15-16-12(17)6-14-11-4-9(3)10(5-13-11)18(19)20/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKeyYCXQKEXZKKMFCT-UHFFFAOYSA-N
XLogP2.08
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.08
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine?
The IUPAC name of 4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine (CID 133339375) is 4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for 4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine is Cc1cc(NCc2nncn2C(C)C)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine?
The InChIKey is YCXQKEXZKKMFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-8(2)17-7-15-16-12(17)6-14-11-4-9(3)10(5-13-11)18(19)20/h4-5,7-8H,6H2,1-3H3,(H,13,14).
What are the key properties of 4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine?
4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine has a molecular weight of 276.30 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 133339375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).