N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C16H10BrCl2N5 — CID 156557187

IUPACN-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(Br)c1)c1nc2nnc(Cl)n2c2cc(Cl)ccc12
InChIInChI=1S/C16H10BrCl2N5/c1-23(11-4-2-3-9(17)7-11)14-12-6-5-10(18)8-13(12)24-15(19)21-22-16(24)20-14/h2-8H,1H3
InChIKeyYSTAOZMJWYCDDH-UHFFFAOYSA-N
MW423.10 g/mol
LogP5.11
Rot. Bonds2

About N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557187) has the molecular formula C16H10BrCl2N5 and a molecular weight of 423.10 g/mol. Its IUPAC name is N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557187
Molecular FormulaC16H10BrCl2N5
Molecular Weight423.10 g/mol
Exact Mass420.95
IUPAC NameN-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(Br)c1)c1nc2nnc(Cl)n2c2cc(Cl)ccc12
InChIInChI=1S/C16H10BrCl2N5/c1-23(11-4-2-3-9(17)7-11)14-12-6-5-10(18)8-13(12)24-15(19)21-22-16(24)20-14/h2-8H,1H3
InChIKeyYSTAOZMJWYCDDH-UHFFFAOYSA-N
XLogP5.11
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.10
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557187) is N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(Br)c1)c1nc2nnc(Cl)n2c2cc(Cl)ccc12.
What is the InChIKey of N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is YSTAOZMJWYCDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2N5/c1-23(11-4-2-3-9(17)7-11)14-12-6-5-10(18)8-13(12)24-15(19)21-22-16(24)20-14/h2-8H,1H3.
What are the key properties of N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 423.10 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1,8-dichloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).