6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine

C12H11BrN6 — CID 64548457

IUPAC6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine
SMILESNc1cnc2ccc(Br)cc2c1NCc1ncn[nH]1
InChIInChI=1S/C12H11BrN6/c13-7-1-2-10-8(3-7)12(9(14)4-15-10)16-5-11-17-6-18-19-11/h1-4,6H,5,14H2,(H,15,16)(H,17,18,19)
InChIKeyNETXOVGWMNMQRR-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.31
Rot. Bonds3

About 6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine

6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine (PubChem CID 64548457) has the molecular formula C12H11BrN6 and a molecular weight of 319.17 g/mol. Its IUPAC name is 6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine
PubChem CID64548457
Molecular FormulaC12H11BrN6
Molecular Weight319.17 g/mol
Exact Mass318.02
IUPAC Name6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine
SMILESNc1cnc2ccc(Br)cc2c1NCc1ncn[nH]1
InChIInChI=1S/C12H11BrN6/c13-7-1-2-10-8(3-7)12(9(14)4-15-10)16-5-11-17-6-18-19-11/h1-4,6H,5,14H2,(H,15,16)(H,17,18,19)
InChIKeyNETXOVGWMNMQRR-UHFFFAOYSA-N
XLogP2.31
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine (CID 64548457) is 6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine is Nc1cnc2ccc(Br)cc2c1NCc1ncn[nH]1.
What is the InChIKey of 6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine?
The InChIKey is NETXOVGWMNMQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6/c13-7-1-2-10-8(3-7)12(9(14)4-15-10)16-5-11-17-6-18-19-11/h1-4,6H,5,14H2,(H,15,16)(H,17,18,19).
What are the key properties of 6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine?
6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine has a molecular weight of 319.17 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine is sourced from PubChem (CID 64548457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).