6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine

C16H11Br2N7 — CID 163214066

IUPAC6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2cc(-c3cn(-c4ccc(Br)cc4Br)nn3)ccc2n1
InChIInChI=1S/C16H11Br2N7/c17-9-2-4-14(11(18)6-9)25-7-13(23-24-25)8-1-3-12-10(5-8)15(19)22-16(20)21-12/h1-7H,(H4,19,20,21,22)
InChIKeyASONYOHQABINQT-UHFFFAOYSA-N
MW461.12 g/mol
LogP3.57
Rot. Bonds2

About 6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine

6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine (PubChem CID 163214066) has the molecular formula C16H11Br2N7 and a molecular weight of 461.12 g/mol. Its IUPAC name is 6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine
PubChem CID163214066
Molecular FormulaC16H11Br2N7
Molecular Weight461.12 g/mol
Exact Mass458.94
IUPAC Name6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2cc(-c3cn(-c4ccc(Br)cc4Br)nn3)ccc2n1
InChIInChI=1S/C16H11Br2N7/c17-9-2-4-14(11(18)6-9)25-7-13(23-24-25)8-1-3-12-10(5-8)15(19)22-16(20)21-12/h1-7H,(H4,19,20,21,22)
InChIKeyASONYOHQABINQT-UHFFFAOYSA-N
XLogP3.57
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.12
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine?
The IUPAC name of 6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine (CID 163214066) is 6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine?
The canonical SMILES for 6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine is Nc1nc(N)c2cc(-c3cn(-c4ccc(Br)cc4Br)nn3)ccc2n1.
What is the InChIKey of 6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine?
The InChIKey is ASONYOHQABINQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2N7/c17-9-2-4-14(11(18)6-9)25-7-13(23-24-25)8-1-3-12-10(5-8)15(19)22-16(20)21-12/h1-7H,(H4,19,20,21,22).
What are the key properties of 6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine?
6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine has a molecular weight of 461.12 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,4-dibromophenyl)triazol-4-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 163214066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).