3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile

C9H7BrN6 — CID 103098732

IUPAC3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1Cn1nc(N)nc1Br
InChIInChI=1S/C9H7BrN6/c10-8-14-9(12)15-16(8)5-6-2-1-3-13-7(6)4-11/h1-3H,5H2,(H2,12,15)
InChIKeyLBJCIMFUYFVLNP-UHFFFAOYSA-N
MW279.10 g/mol
LogP0.94
Rot. Bonds2

About 3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile

3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 103098732) has the molecular formula C9H7BrN6 and a molecular weight of 279.10 g/mol. Its IUPAC name is 3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID103098732
Molecular FormulaC9H7BrN6
Molecular Weight279.10 g/mol
Exact Mass277.99
IUPAC Name3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1Cn1nc(N)nc1Br
InChIInChI=1S/C9H7BrN6/c10-8-14-9(12)15-16(8)5-6-2-1-3-13-7(6)4-11/h1-3H,5H2,(H2,12,15)
InChIKeyLBJCIMFUYFVLNP-UHFFFAOYSA-N
XLogP0.94
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile (CID 103098732) is 3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1Cn1nc(N)nc1Br.
What is the InChIKey of 3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is LBJCIMFUYFVLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN6/c10-8-14-9(12)15-16(8)5-6-2-1-3-13-7(6)4-11/h1-3H,5H2,(H2,12,15).
What are the key properties of 3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile?
3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 279.10 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 103098732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).