3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide

C15H12BrClN6O — CID 155434458

IUPAC3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(Cl)cc(Br)c1)c1ncnn1-c1ncccn1
InChIInChI=1S/C15H12BrClN6O/c1-9(22-14(24)10-5-11(16)7-12(17)6-10)13-20-8-21-23(13)15-18-3-2-4-19-15/h2-9H,1H3,(H,22,24)
InChIKeyFCBMRCHFIOSPIU-UHFFFAOYSA-N
MW407.66 g/mol
LogP2.96
Rot. Bonds4

About 3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide

3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 155434458) has the molecular formula C15H12BrClN6O and a molecular weight of 407.66 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID155434458
Molecular FormulaC15H12BrClN6O
Molecular Weight407.66 g/mol
Exact Mass405.99
IUPAC Name3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(Cl)cc(Br)c1)c1ncnn1-c1ncccn1
InChIInChI=1S/C15H12BrClN6O/c1-9(22-14(24)10-5-11(16)7-12(17)6-10)13-20-8-21-23(13)15-18-3-2-4-19-15/h2-9H,1H3,(H,22,24)
InChIKeyFCBMRCHFIOSPIU-UHFFFAOYSA-N
XLogP2.96
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.66
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146788195
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane
CID 160976692
3-bromo-5-chloro-N-(1-pyridin-2-ylethyl)benzamide
CID 103826399
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
CID 158639202
3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane
CID 162169965
1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409319
1-(3-chlorophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222164
3-chloro-N-[(1S)-1-[2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 160601467
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 155434458) is 3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide is CC(NC(=O)c1cc(Cl)cc(Br)c1)c1ncnn1-c1ncccn1.
What is the InChIKey of 3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is FCBMRCHFIOSPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN6O/c1-9(22-14(24)10-5-11(16)7-12(17)6-10)13-20-8-21-23(13)15-18-3-2-4-19-15/h2-9H,1H3,(H,22,24).
What are the key properties of 3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 407.66 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 155434458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).