3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide

C15H17BrN4O — CID 99636067

IUPAC3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCCn2cnnc2C2CC2)c1
InChIInChI=1S/C15H17BrN4O/c1-10-6-12(8-13(16)7-10)15(21)17-4-5-20-9-18-19-14(20)11-2-3-11/h6-9,11H,2-5H2,1H3,(H,17,21)
InChIKeyJQNGMTGQUMLWHK-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.66
Rot. Bonds5

About 3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide

3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide (PubChem CID 99636067) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide
PubChem CID99636067
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCCn2cnnc2C2CC2)c1
InChIInChI=1S/C15H17BrN4O/c1-10-6-12(8-13(16)7-10)15(21)17-4-5-20-9-18-19-14(20)11-2-3-11/h6-9,11H,2-5H2,1H3,(H,17,21)
InChIKeyJQNGMTGQUMLWHK-UHFFFAOYSA-N
XLogP2.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]urea
CID 75510940
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-bromo-5-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 104852574
3-bromo-5-methyl-N-(4-methyl-1,2,4-triazol-3-yl)benzamide
CID 99703368
3-bromo-N-(4-bromobutyl)-5-methylbenzamide
CID 106845608
3-bromo-5-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 104851771
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
3-bromo-N-[3-(diethylamino)propyl]-5-methylbenzamide
CID 104851807
3-bromo-5-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 113460894
3-bromo-N-(3-hydroxybutyl)-5-methylbenzamide
CID 104852776

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide (CID 99636067) is 3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NCCn2cnnc2C2CC2)c1.
What is the InChIKey of 3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide?
The InChIKey is JQNGMTGQUMLWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-10-6-12(8-13(16)7-10)15(21)17-4-5-20-9-18-19-14(20)11-2-3-11/h6-9,11H,2-5H2,1H3,(H,17,21).
What are the key properties of 3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide?
3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide has a molecular weight of 349.23 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5-methylbenzamide is sourced from PubChem (CID 99636067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).