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

C12H13BrN4O — CID 7445036

IUPAC3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide
SMILESC[C@H](CNC(=O)c1cccc(Br)c1)n1cncn1
InChIInChI=1S/C12H13BrN4O/c1-9(17-8-14-7-16-17)6-15-12(18)10-3-2-4-11(13)5-10/h2-5,7-9H,6H2,1H3,(H,15,18)/t9-/m1/s1
InChIKeyWTLDDMIYOWBPLV-SECBINFHSA-N
MW309.17 g/mol
LogP2.03
Rot. Bonds4

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

3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide (PubChem CID 7445036) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide
PubChem CID7445036
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide
SMILESC[C@H](CNC(=O)c1cccc(Br)c1)n1cncn1
InChIInChI=1S/C12H13BrN4O/c1-9(17-8-14-7-16-17)6-15-12(18)10-3-2-4-11(13)5-10/h2-5,7-9H,6H2,1H3,(H,15,18)/t9-/m1/s1
InChIKeyWTLDDMIYOWBPLV-SECBINFHSA-N
XLogP2.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
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4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid
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3-bromo-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide?
The IUPAC name of 3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide (CID 7445036) is 3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide is C[C@H](CNC(=O)c1cccc(Br)c1)n1cncn1.
What is the InChIKey of 3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide?
The InChIKey is WTLDDMIYOWBPLV-SECBINFHSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-9(17-8-14-7-16-17)6-15-12(18)10-3-2-4-11(13)5-10/h2-5,7-9H,6H2,1H3,(H,15,18)/t9-/m1/s1.
What are the key properties of 3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide?
3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide has a molecular weight of 309.17 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide is sourced from PubChem (CID 7445036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).