3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide

C15H18Cl2N4O — CID 72896651

IUPAC3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide
SMILESCc1nc(C)n(CCCNC(=O)c2cc(Cl)c(C)c(Cl)c2)n1
InChIInChI=1S/C15H18Cl2N4O/c1-9-13(16)7-12(8-14(9)17)15(22)18-5-4-6-21-11(3)19-10(2)20-21/h7-8H,4-6H2,1-3H3,(H,18,22)
InChIKeyHIOVIMKMDJESRA-UHFFFAOYSA-N
MW341.24 g/mol
LogP3.33
Rot. Bonds5

About 3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide

3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide (PubChem CID 72896651) has the molecular formula C15H18Cl2N4O and a molecular weight of 341.24 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide
PubChem CID72896651
Molecular FormulaC15H18Cl2N4O
Molecular Weight341.24 g/mol
Exact Mass340.09
IUPAC Name3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide
SMILESCc1nc(C)n(CCCNC(=O)c2cc(Cl)c(C)c(Cl)c2)n1
InChIInChI=1S/C15H18Cl2N4O/c1-9-13(16)7-12(8-14(9)17)15(22)18-5-4-6-21-11(3)19-10(2)20-21/h7-8H,4-6H2,1-3H3,(H,18,22)
InChIKeyHIOVIMKMDJESRA-UHFFFAOYSA-N
XLogP3.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 91793548
3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide
CID 118792731
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-fluoro-2-hydroxybenzamide
CID 91777209
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663
2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide
CID 50968196
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 157015268
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(oxan-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176504000
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea
CID 72891236
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 56901368
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2,3,4-trimethoxybenzamide
CID 91785507
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131943793
(2R)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylpropanamide
CID 126450922

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide?
The IUPAC name of 3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide (CID 72896651) is 3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide?
The canonical SMILES for 3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide is Cc1nc(C)n(CCCNC(=O)c2cc(Cl)c(C)c(Cl)c2)n1.
What is the InChIKey of 3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide?
The InChIKey is HIOVIMKMDJESRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4O/c1-9-13(16)7-12(8-14(9)17)15(22)18-5-4-6-21-11(3)19-10(2)20-21/h7-8H,4-6H2,1-3H3,(H,18,22).
What are the key properties of 3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide?
3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide has a molecular weight of 341.24 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 72896651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).