N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

C13H16Cl2N4 — CID 65360582

IUPACN-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1Cl)c1ncn[nH]1
InChIInChI=1S/C13H16Cl2N4/c1-2-5-16-12(13-17-8-18-19-13)6-9-3-4-10(14)7-11(9)15/h3-4,7-8,12,16H,2,5-6H2,1H3,(H,17,18,19)
InChIKeyHKBAFUYHULPRDY-UHFFFAOYSA-N
MW299.20 g/mol
LogP3.39
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (PubChem CID 65360582) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.20 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
PubChem CID65360582
Molecular FormulaC13H16Cl2N4
Molecular Weight299.20 g/mol
Exact Mass298.08
IUPAC NameN-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1Cl)c1ncn[nH]1
InChIInChI=1S/C13H16Cl2N4/c1-2-5-16-12(13-17-8-18-19-13)6-9-3-4-10(14)7-11(9)15/h3-4,7-8,12,16H,2,5-6H2,1H3,(H,17,18,19)
InChIKeyHKBAFUYHULPRDY-UHFFFAOYSA-N
XLogP3.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360793
N-[2-(4-fluoro-2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 114347986
N-[2-(2,5-dimethylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360249
N-[2-(2,4-dichlorophenyl)-1-(1-ethylimidazol-2-yl)ethyl]propan-1-amine
CID 63968753
N-[2-(2,4-dichlorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
CID 115840283
N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360528
3-[2-(propylamino)-2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-4-amine
CID 65360364
N-[2-(2,4-dichlorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105132701
N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 65360790
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103040125
N-[2-(2,4-dichlorophenyl)-1-(3-methylfuran-2-yl)ethyl]propan-1-amine
CID 104806129
N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 65360362

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (CID 65360582) is N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)cc1Cl)c1ncn[nH]1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The InChIKey is HKBAFUYHULPRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-2-5-16-12(13-17-8-18-19-13)6-9-3-4-10(14)7-11(9)15/h3-4,7-8,12,16H,2,5-6H2,1H3,(H,17,18,19).
What are the key properties of N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine has a molecular weight of 299.20 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 65360582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).