(2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide

C17H13BrN6O — CID 9354269

IUPAC(2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)n1nnc(-c2ccccc2Br)n1
InChIInChI=1S/C17H13BrN6O/c1-11(17(25)20-13-6-4-5-12(9-13)10-19)24-22-16(21-23-24)14-7-2-3-8-15(14)18/h2-9,11H,1H3,(H,20,25)/t11-/m0/s1
InChIKeyLYVVOGWURVQOHI-NSHDSACASA-N
MW397.24 g/mol
LogP3.17
Rot. Bonds4

About (2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide

(2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide (PubChem CID 9354269) has the molecular formula C17H13BrN6O and a molecular weight of 397.24 g/mol. Its IUPAC name is (2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide
PubChem CID9354269
Molecular FormulaC17H13BrN6O
Molecular Weight397.24 g/mol
Exact Mass396.03
IUPAC Name(2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)n1nnc(-c2ccccc2Br)n1
InChIInChI=1S/C17H13BrN6O/c1-11(17(25)20-13-6-4-5-12(9-13)10-19)24-22-16(21-23-24)14-7-2-3-8-15(14)18/h2-9,11H,1H3,(H,20,25)/t11-/m0/s1
InChIKeyLYVVOGWURVQOHI-NSHDSACASA-N
XLogP3.17
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-chlorophenyl)propanamide
CID 9354256
(2S)-N-(3-chlorophenyl)-2-[5-(2-methylphenyl)tetrazol-2-yl]propanamide
CID 9353578
(2S)-N-(4-bromophenyl)-2-[5-(2-methylphenyl)tetrazol-2-yl]propanamide
CID 9353587
(2R)-N-(4-bromophenyl)-2-[5-(2-methylphenyl)tetrazol-2-yl]propanamide
CID 9353588
N-(3-cyanophenyl)-2-imidazol-1-ylpropanamide
CID 43176832
N-[3-(hydroxymethyl)phenyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 111487110
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
N-(3-bromophenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
CID 55430423
N-(3-cyanophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 18083490
(2R)-N-(3-cyanophenyl)-2-(1-oxo-4-phenyl-5,6,7,8-tetrahydrophthalazin-2-yl)propanamide
CID 40640857
N-(3-cyanophenyl)-2-(diethylamino)propanamide
CID 43176773
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide (CID 9354269) is (2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide is C[C@@H](C(=O)Nc1cccc(C#N)c1)n1nnc(-c2ccccc2Br)n1.
What is the InChIKey of (2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide?
The InChIKey is LYVVOGWURVQOHI-NSHDSACASA-N. The full InChI is InChI=1S/C17H13BrN6O/c1-11(17(25)20-13-6-4-5-12(9-13)10-19)24-22-16(21-23-24)14-7-2-3-8-15(14)18/h2-9,11H,1H3,(H,20,25)/t11-/m0/s1.
What are the key properties of (2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide?
(2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide has a molecular weight of 397.24 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 9354269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).