3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C16H23ClN4 — CID 50983383

IUPAC3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCC(C)c1nc(CCCN(C)C)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H23ClN4/c1-12(2)16-18-15(9-6-10-20(3)4)21(19-16)14-8-5-7-13(17)11-14/h5,7-8,11-12H,6,9-10H2,1-4H3
InChIKeyAWZUAFWUMNHSBA-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.54
Rot. Bonds6

About 3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 50983383) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
PubChem CID50983383
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCC(C)c1nc(CCCN(C)C)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H23ClN4/c1-12(2)16-18-15(9-6-10-20(3)4)21(19-16)14-8-5-7-13(17)11-14/h5,7-8,11-12H,6,9-10H2,1-4H3
InChIKeyAWZUAFWUMNHSBA-UHFFFAOYSA-N
XLogP3.54
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 50983383) is 3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CC(C)c1nc(CCCN(C)C)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is AWZUAFWUMNHSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4/c1-12(2)16-18-15(9-6-10-20(3)4)21(19-16)14-8-5-7-13(17)11-14/h5,7-8,11-12H,6,9-10H2,1-4H3.
What are the key properties of 3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 306.84 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 50983383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).