1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine

C14H19ClN4 — CID 103911360

IUPAC1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
SMILESCC(Cc1ccc(Cl)cc1)NCCc1ncn(C)n1
InChIInChI=1S/C14H19ClN4/c1-11(9-12-3-5-13(15)6-4-12)16-8-7-14-17-10-19(2)18-14/h3-6,10-11,16H,7-9H2,1-2H3
InChIKeyKZOWJVWKYSQBGB-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.23
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine

1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine (PubChem CID 103911360) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
PubChem CID103911360
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
SMILESCC(Cc1ccc(Cl)cc1)NCCc1ncn(C)n1
InChIInChI=1S/C14H19ClN4/c1-11(9-12-3-5-13(15)6-4-12)16-8-7-14-17-10-19(2)18-14/h3-6,10-11,16H,7-9H2,1-2H3
InChIKeyKZOWJVWKYSQBGB-UHFFFAOYSA-N
XLogP2.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]phenol
CID 115494455
1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine
CID 80680678
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 80681550
1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
CID 80682240
2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
CID 80681632
N-(2-chloroethyl)-1-(4-chlorophenyl)propan-2-amine;hydrochloride
CID 160563522
1-(4-chlorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine
CID 113230700
1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)propan-2-amine
CID 57069299
1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681094
1-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine
CID 103910225
3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid
CID 103258027
1-(4-chlorophenyl)-N-[(3-methylimidazol-4-yl)methyl]propan-2-amine
CID 63001280

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine (CID 103911360) is 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine is CC(Cc1ccc(Cl)cc1)NCCc1ncn(C)n1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
The InChIKey is KZOWJVWKYSQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-11(9-12-3-5-13(15)6-4-12)16-8-7-14-17-10-19(2)18-14/h3-6,10-11,16H,7-9H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine has a molecular weight of 278.79 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine is sourced from PubChem (CID 103911360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).