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

C14H17BrN4O — CID 6499836

IUPAC3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide
SMILESCc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C14H17BrN4O/c1-9(19-11(3)17-10(2)18-19)8-16-14(20)12-5-4-6-13(15)7-12/h4-7,9H,8H2,1-3H3,(H,16,20)
InChIKeyDCVMJTXJTGXQBE-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.65
Rot. Bonds4

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

3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide (PubChem CID 6499836) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide
PubChem CID6499836
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide
SMILESCc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C14H17BrN4O/c1-9(19-11(3)17-10(2)18-19)8-16-14(20)12-5-4-6-13(15)7-12/h4-7,9H,8H2,1-3H3,(H,16,20)
InChIKeyDCVMJTXJTGXQBE-UHFFFAOYSA-N
XLogP2.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide (CID 6499836) is 3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide is Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide?
The InChIKey is DCVMJTXJTGXQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-9(19-11(3)17-10(2)18-19)8-16-14(20)12-5-4-6-13(15)7-12/h4-7,9H,8H2,1-3H3,(H,16,20).
What are the key properties of 3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide?
3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide has a molecular weight of 337.22 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide is sourced from PubChem (CID 6499836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).