N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine

C14H17BrCl2N4 — CID 106462247

IUPACN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Cl)cccc1Cl)c1c(Br)nnn1C
InChIInChI=1S/C14H17BrCl2N4/c1-3-7-18-12(13-14(15)19-20-21(13)2)8-9-10(16)5-4-6-11(9)17/h4-6,12,18H,3,7-8H2,1-2H3
InChIKeyPKLSYMAUFLZXPZ-UHFFFAOYSA-N
MW392.13 g/mol
LogP4.17
Rot. Bonds6

About N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine

N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine (PubChem CID 106462247) has the molecular formula C14H17BrCl2N4 and a molecular weight of 392.13 g/mol. Its IUPAC name is N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine
PubChem CID106462247
Molecular FormulaC14H17BrCl2N4
Molecular Weight392.13 g/mol
Exact Mass390.00
IUPAC NameN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Cl)cccc1Cl)c1c(Br)nnn1C
InChIInChI=1S/C14H17BrCl2N4/c1-3-7-18-12(13-14(15)19-20-21(13)2)8-9-10(16)5-4-6-11(9)17/h4-6,12,18H,3,7-8H2,1-2H3
InChIKeyPKLSYMAUFLZXPZ-UHFFFAOYSA-N
XLogP4.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.13
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 106462118
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 106464774
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 106462211
N-[2-(2,6-dichlorophenyl)-1-(2-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 63963522
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-methoxyethyl]propan-1-amine
CID 106462218
N-[2-(2-chloro-6-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 114650375
1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine
CID 106462242
N-[2-(2,6-dichlorophenyl)-1-pyrimidin-2-ylethyl]propan-1-amine
CID 62600821
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxy-N-propylpropan-1-amine
CID 106462207
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-yloxyethyl]propan-1-amine
CID 106464746
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
CID 106462568
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine
CID 106462739

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine (CID 106462247) is N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine is CCCNC(Cc1c(Cl)cccc1Cl)c1c(Br)nnn1C.
What is the InChIKey of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine?
The InChIKey is PKLSYMAUFLZXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrCl2N4/c1-3-7-18-12(13-14(15)19-20-21(13)2)8-9-10(16)5-4-6-11(9)17/h4-6,12,18H,3,7-8H2,1-2H3.
What are the key properties of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine has a molecular weight of 392.13 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 106462247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).