N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C14H13ClFN5 — CID 133305067

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NC(C)c2ccc(F)cc2Cl)n2ncnc2n1
InChIInChI=1S/C14H13ClFN5/c1-8-5-13(21-14(19-8)17-7-18-21)20-9(2)11-4-3-10(16)6-12(11)15/h3-7,9,20H,1-2H3
InChIKeyATVCOQCDZLWVQP-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.40
Rot. Bonds3

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 133305067) has the molecular formula C14H13ClFN5 and a molecular weight of 305.74 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID133305067
Molecular FormulaC14H13ClFN5
Molecular Weight305.74 g/mol
Exact Mass305.08
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NC(C)c2ccc(F)cc2Cl)n2ncnc2n1
InChIInChI=1S/C14H13ClFN5/c1-8-5-13(21-14(19-8)17-7-18-21)20-9(2)11-4-3-10(16)6-12(11)15/h3-7,9,20H,1-2H3
InChIKeyATVCOQCDZLWVQP-UHFFFAOYSA-N
XLogP3.40
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 32678340
5-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 63091597
N-(3,3-dimethylbutan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 115685845
N-but-3-en-2-yl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 115692025
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 134611331
5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103946696
N-[(1R)-1-(4-chlorophenyl)propyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 30039564
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 7416167
N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347247
N-[(1R)-1-[4-(2-methoxyethylsulfanyl)phenyl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 95330216
5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 741597
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 18109327

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 133305067) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(NC(C)c2ccc(F)cc2Cl)n2ncnc2n1.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ATVCOQCDZLWVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5/c1-8-5-13(21-14(19-8)17-7-18-21)20-9(2)11-4-3-10(16)6-12(11)15/h3-7,9,20H,1-2H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 305.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 133305067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).