N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline

C18H17Cl2N5O — CID 126842161

IUPACN-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline
SMILESCn1nc(C2CC2)nc1CNc1ccccc1Oc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N5O/c1-25-16(23-17(24-25)11-6-7-11)10-21-14-4-2-3-5-15(14)26-18-13(20)8-12(19)9-22-18/h2-5,8-9,11,21H,6-7,10H2,1H3
InChIKeyQKCGIDVGCYKBJH-UHFFFAOYSA-N
MW390.27 g/mol
LogP4.80
Rot. Bonds6

About N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline

N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline (PubChem CID 126842161) has the molecular formula C18H17Cl2N5O and a molecular weight of 390.27 g/mol. Its IUPAC name is N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline.

Molecular Properties

Compound NameN-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline
PubChem CID126842161
Molecular FormulaC18H17Cl2N5O
Molecular Weight390.27 g/mol
Exact Mass389.08
IUPAC NameN-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline
SMILESCn1nc(C2CC2)nc1CNc1ccccc1Oc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N5O/c1-25-16(23-17(24-25)11-6-7-11)10-21-14-4-2-3-5-15(14)26-18-13(20)8-12(19)9-22-18/h2-5,8-9,11,21H,6-7,10H2,1H3
InChIKeyQKCGIDVGCYKBJH-UHFFFAOYSA-N
XLogP4.80
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline?
The IUPAC name of N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline (CID 126842161) is N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline.
What is the SMILES notation for N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline?
The canonical SMILES for N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline is Cn1nc(C2CC2)nc1CNc1ccccc1Oc1ncc(Cl)cc1Cl.
What is the InChIKey of N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline?
The InChIKey is QKCGIDVGCYKBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O/c1-25-16(23-17(24-25)11-6-7-11)10-21-14-4-2-3-5-15(14)26-18-13(20)8-12(19)9-22-18/h2-5,8-9,11,21H,6-7,10H2,1H3.
What are the key properties of N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline?
N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline has a molecular weight of 390.27 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]aniline is sourced from PubChem (CID 126842161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).