N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine

C15H18Cl2N4O — CID 138964114

IUPACN-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine
SMILESClc1ccc(-n2cc(CNC[C@@H]3CCCOC3)nn2)c(Cl)c1
InChIInChI=1S/C15H18Cl2N4O/c16-12-3-4-15(14(17)6-12)21-9-13(19-20-21)8-18-7-11-2-1-5-22-10-11/h3-4,6,9,11,18H,1-2,5,7-8,10H2/t11-/m0/s1
InChIKeyVSIADCQRJWOKCW-NSHDSACASA-N
MW341.24 g/mol
LogP3.09
Rot. Bonds5

About N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine

N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine (PubChem CID 138964114) has the molecular formula C15H18Cl2N4O and a molecular weight of 341.24 g/mol. Its IUPAC name is N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine.

Molecular Properties

Compound NameN-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine
PubChem CID138964114
Molecular FormulaC15H18Cl2N4O
Molecular Weight341.24 g/mol
Exact Mass340.09
IUPAC NameN-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine
SMILESClc1ccc(-n2cc(CNC[C@@H]3CCCOC3)nn2)c(Cl)c1
InChIInChI=1S/C15H18Cl2N4O/c16-12-3-4-15(14(17)6-12)21-9-13(19-20-21)8-18-7-11-2-1-5-22-10-11/h3-4,6,9,11,18H,1-2,5,7-8,10H2/t11-/m0/s1
InChIKeyVSIADCQRJWOKCW-NSHDSACASA-N
XLogP3.09
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine?
The IUPAC name of N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine (CID 138964114) is N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine.
What is the SMILES notation for N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine?
The canonical SMILES for N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine is Clc1ccc(-n2cc(CNC[C@@H]3CCCOC3)nn2)c(Cl)c1.
What is the InChIKey of N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine?
The InChIKey is VSIADCQRJWOKCW-NSHDSACASA-N. The full InChI is InChI=1S/C15H18Cl2N4O/c16-12-3-4-15(14(17)6-12)21-9-13(19-20-21)8-18-7-11-2-1-5-22-10-11/h3-4,6,9,11,18H,1-2,5,7-8,10H2/t11-/m0/s1.
What are the key properties of N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine?
N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine has a molecular weight of 341.24 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-1-[(3S)-oxan-3-yl]methanamine is sourced from PubChem (CID 138964114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).