N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C12H7BrClF2N5 — CID 103076997

IUPACN-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1c(Cl)nc2ncnn2c1Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H7BrClF2N5/c1-5-10(14)20-12-17-4-18-21(12)11(5)19-9-2-6(13)7(15)3-8(9)16/h2-4,19H,1H3
InChIKeyVXOKKEPJKAJQRE-UHFFFAOYSA-N
MW374.58 g/mol
LogP3.87
Rot. Bonds2

About N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 103076997) has the molecular formula C12H7BrClF2N5 and a molecular weight of 374.58 g/mol. Its IUPAC name is N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID103076997
Molecular FormulaC12H7BrClF2N5
Molecular Weight374.58 g/mol
Exact Mass372.95
IUPAC NameN-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1c(Cl)nc2ncnn2c1Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H7BrClF2N5/c1-5-10(14)20-12-17-4-18-21(12)11(5)19-9-2-6(13)7(15)3-8(9)16/h2-4,19H,1H3
InChIKeyVXOKKEPJKAJQRE-UHFFFAOYSA-N
XLogP3.87
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-fluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076083
5-chloro-N-(2,3-difluorophenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076304
5-chloro-N-(3-fluoro-5-methylphenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076760
5-chloro-N-(3,5-difluorophenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076124
N-(2-bromo-3-methylphenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076829
5-chloro-6-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076067
5-chloro-N-(3-methoxyphenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076126
5-chloro-N-[(2,5-difluorophenyl)methyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076653
5-chloro-6-methyl-N-pentyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076184
5-chloro-6-methyl-N-(3-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076075
3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]cyclobutan-1-ol
CID 103076746
5-chloro-6-methyl-N-(6-methylheptan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076376

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 103076997) is N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1c(Cl)nc2ncnn2c1Nc1cc(Br)c(F)cc1F.
What is the InChIKey of N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VXOKKEPJKAJQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF2N5/c1-5-10(14)20-12-17-4-18-21(12)11(5)19-9-2-6(13)7(15)3-8(9)16/h2-4,19H,1H3.
What are the key properties of N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 374.58 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,4-difluorophenyl)-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 103076997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).