2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine

C18H18Cl2N6O — CID 16679686

IUPAC2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESClc1cccc(-n2ncnc2NCc2cccnc2N2CCOCC2)c1Cl
InChIInChI=1S/C18H18Cl2N6O/c19-14-4-1-5-15(16(14)20)26-18(23-12-24-26)22-11-13-3-2-6-21-17(13)25-7-9-27-10-8-25/h1-6,12H,7-11H2,(H,22,23,24)
InChIKeyMDXYIEGKALZVOQ-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.42
Rot. Bonds5

About 2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine

2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 16679686) has the molecular formula C18H18Cl2N6O and a molecular weight of 405.29 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
PubChem CID16679686
Molecular FormulaC18H18Cl2N6O
Molecular Weight405.29 g/mol
Exact Mass404.09
IUPAC Name2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESClc1cccc(-n2ncnc2NCc2cccnc2N2CCOCC2)c1Cl
InChIInChI=1S/C18H18Cl2N6O/c19-14-4-1-5-15(16(14)20)26-18(23-12-24-26)22-11-13-3-2-6-21-17(13)25-7-9-27-10-8-25/h1-6,12H,7-11H2,(H,22,23,24)
InChIKeyMDXYIEGKALZVOQ-UHFFFAOYSA-N
XLogP3.42
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine (CID 16679686) is 2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine is Clc1cccc(-n2ncnc2NCc2cccnc2N2CCOCC2)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is MDXYIEGKALZVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O/c19-14-4-1-5-15(16(14)20)26-18(23-12-24-26)22-11-13-3-2-6-21-17(13)25-7-9-27-10-8-25/h1-6,12H,7-11H2,(H,22,23,24).
What are the key properties of 2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 405.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 16679686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).