N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine

C12H14Cl2N4 — CID 107451370

IUPACN-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N4/c1-8(2)15-6-10-7-16-17-18(10)12-4-3-9(13)5-11(12)14/h3-5,7-8,15H,6H2,1-2H3
InChIKeyZJUBTDUEIJUYND-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.07
Rot. Bonds4

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

N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 107451370) has the molecular formula C12H14Cl2N4 and a molecular weight of 285.18 g/mol. Its IUPAC name is N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID107451370
Molecular FormulaC12H14Cl2N4
Molecular Weight285.18 g/mol
Exact Mass284.06
IUPAC NameN-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N4/c1-8(2)15-6-10-7-16-17-18(10)12-4-3-9(13)5-11(12)14/h3-5,7-8,15H,6H2,1-2H3
InChIKeyZJUBTDUEIJUYND-UHFFFAOYSA-N
XLogP3.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine (CID 107451370) is N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnnn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is ZJUBTDUEIJUYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4/c1-8(2)15-6-10-7-16-17-18(10)12-4-3-9(13)5-11(12)14/h3-5,7-8,15H,6H2,1-2H3.
What are the key properties of N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 285.18 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 107451370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).