N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine

C18H14BrN5 — CID 6611324

IUPACN-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine
SMILESBrc1ccc(C(Nc2ccccn2)n2nnc3ccccc32)cc1
InChIInChI=1S/C18H14BrN5/c19-14-10-8-13(9-11-14)18(21-17-7-3-4-12-20-17)24-16-6-2-1-5-15(16)22-23-24/h1-12,18H,(H,20,21)
InChIKeyQEMFEPSGQLQLKP-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.25
Rot. Bonds4

About N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine

N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine (PubChem CID 6611324) has the molecular formula C18H14BrN5 and a molecular weight of 380.25 g/mol. Its IUPAC name is N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine
PubChem CID6611324
Molecular FormulaC18H14BrN5
Molecular Weight380.25 g/mol
Exact Mass379.04
IUPAC NameN-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine
SMILESBrc1ccc(C(Nc2ccccn2)n2nnc3ccccc32)cc1
InChIInChI=1S/C18H14BrN5/c19-14-10-8-13(9-11-14)18(21-17-7-3-4-12-20-17)24-16-6-2-1-5-15(16)22-23-24/h1-12,18H,(H,20,21)
InChIKeyQEMFEPSGQLQLKP-UHFFFAOYSA-N
XLogP4.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine?
The IUPAC name of N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine (CID 6611324) is N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine?
The canonical SMILES for N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine is Brc1ccc(C(Nc2ccccn2)n2nnc3ccccc32)cc1.
What is the InChIKey of N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine?
The InChIKey is QEMFEPSGQLQLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5/c19-14-10-8-13(9-11-14)18(21-17-7-3-4-12-20-17)24-16-6-2-1-5-15(16)22-23-24/h1-12,18H,(H,20,21).
What are the key properties of N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine?
N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine has a molecular weight of 380.25 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzotriazol-1-yl-(4-bromophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 6611324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).