N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine

C15H15ClFN5O — CID 75502250

IUPACN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine
SMILESCc1cc(CN(C)Cc2cn(-c3ccc(F)c(Cl)c3)nn2)no1
InChIInChI=1S/C15H15ClFN5O/c1-10-5-11(19-23-10)7-21(2)8-12-9-22(20-18-12)13-3-4-15(17)14(16)6-13/h3-6,9H,7-8H2,1-2H3
InChIKeySCNAPZBQRSTBCN-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.99
Rot. Bonds5

About N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine

N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine (PubChem CID 75502250) has the molecular formula C15H15ClFN5O and a molecular weight of 335.77 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine
PubChem CID75502250
Molecular FormulaC15H15ClFN5O
Molecular Weight335.77 g/mol
Exact Mass335.09
IUPAC NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine
SMILESCc1cc(CN(C)Cc2cn(-c3ccc(F)c(Cl)c3)nn2)no1
InChIInChI=1S/C15H15ClFN5O/c1-10-5-11(19-23-10)7-21(2)8-12-9-22(20-18-12)13-3-4-15(17)14(16)6-13/h3-6,9H,7-8H2,1-2H3
InChIKeySCNAPZBQRSTBCN-UHFFFAOYSA-N
XLogP2.99
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine?
The IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine (CID 75502250) is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine.
What is the SMILES notation for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine?
The canonical SMILES for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine is Cc1cc(CN(C)Cc2cn(-c3ccc(F)c(Cl)c3)nn2)no1.
What is the InChIKey of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine?
The InChIKey is SCNAPZBQRSTBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O/c1-10-5-11(19-23-10)7-21(2)8-12-9-22(20-18-12)13-3-4-15(17)14(16)6-13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine?
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine has a molecular weight of 335.77 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine is sourced from PubChem (CID 75502250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).